For BMRB entry 19883: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.704 -0.669 RESID 2 (L): CA 57.741 57.741 55.111 2.630 RESID 2 (L): CB 42.554 42.554 42.113 0.441 RESID 3 (F): HA 4.389 4.389 4.220 0.169 RESID 3 (F): CA 60.216 60.216 60.155 0.061 RESID 3 (F): CB 38.250 38.250 38.351 -0.101 RESID 3 (F): H 8.090 8.090 8.578 -0.488 RESID 4 (G): CA 46.793 46.793 45.776 1.017 RESID 4 (G): H 8.070 8.070 7.893 0.177 RESID 5 (V): HA 3.804 3.804 3.945 -0.141 RESID 5 (V): CA 65.716 65.716 64.711 1.005 RESID 5 (V): CB 32.059 32.059 32.156 -0.097 RESID 5 (V): H 7.761 7.761 7.643 0.118 RESID 6 (L): HA 4.053 4.053 4.010 0.043 RESID 6 (L): CA 54.653 54.653 57.925 -3.272 RESID 6 (L): CB 41.244 41.244 41.998 -0.755 RESID 6 (L): H 7.942 7.942 8.746 -0.804 RESID 7 (A): HA 4.102 4.102 3.891 0.211 RESID 7 (A): CA 54.298 54.298 55.152 -0.854 RESID 7 (A): CB 18.412 18.412 18.061 0.351 RESID 7 (A): H 7.830 7.830 7.699 0.131 RESID 8 (K): HA 4.182 4.182 4.083 0.099 RESID 8 (K): CA 57.923 57.923 59.239 -1.316 RESID 8 (K): CB 32.826 32.826 32.259 0.567 RESID 8 (K): H 7.600 7.600 7.973 -0.373 RESID 9 (V): HA 3.991 3.991 3.844 0.147 RESID 9 (V): CA 64.403 64.403 65.004 -0.601 RESID 9 (V): CB 32.244 32.244 31.268 0.976 RESID 9 (V): H 7.620 7.620 7.614 0.006 RESID 10 (A): HA 4.220 4.220 4.184 0.036 RESID 10 (A): CA 53.200 53.200 54.149 -0.949 RESID 10 (A): CB 18.992 18.992 18.425 0.567 RESID 10 (A): H 8.085 8.085 7.342 0.743 RESID 11 (A): HA 4.259 4.259 4.314 -0.055 RESID 11 (A): CA 54.466 54.466 52.336 2.130 RESID 11 (A): CB 19.532 19.532 19.374 0.158 RESID 11 (A): H 7.386 7.386 7.832 -0.446 RESID 15 (G): CA 46.582 46.582 45.675 0.907 RESID 15 (G): H 8.506 8.506 8.288 0.218 RESID 16 (A): HA 4.266 4.266 4.140 0.126 RESID 16 (A): CA 54.468 54.468 54.424 0.044 RESID 16 (A): CB 19.064 19.064 18.666 0.398 RESID 16 (A): H 7.936 7.936 8.363 -0.427 RESID 17 (I): HA 3.822 3.822 3.792 0.030 RESID 17 (I): CA 64.801 64.801 64.145 0.656 RESID 17 (I): CB 37.562 37.562 37.650 -0.088 RESID 17 (I): H 7.934 7.934 8.108 -0.174 RESID 18 (A): HA 4.089 4.089 4.218 -0.129 RESID 18 (A): CA 55.146 55.146 54.991 0.155 RESID 18 (A): CB 18.347 18.347 18.132 0.215 RESID 18 (A): H 8.147 8.147 7.592 0.555 RESID 19 (E): HA 4.048 4.048 4.135 -0.087 RESID 19 (E): CA 58.366 58.366 58.605 -0.239 RESID 19 (E): CB 29.668 29.668 29.730 -0.062 RESID 19 (E): H 7.911 7.911 7.928 -0.017 RESID 20 (H): HA 4.279 4.279 4.367 -0.088 RESID 20 (H): CA 57.953 57.953 57.673 0.279 RESID 20 (H): CB 28.968 28.968 30.328 -1.361 RESID 20 (H): H 7.811 7.811 7.546 0.265 N HA C CA CB H RESID 3 (F): ----- 0.169 ----- 0.061 -0.101 -0.488 RESID 4 (G): ----- ----- ----- 1.017 ----- 0.177 RESID 5 (V): ----- -0.141 ----- 1.005 -0.097 0.118 RESID 6 (L): ----- 0.043 ----- -3.272 -0.755 -0.804 RESID 7 (A): ----- 0.211 ----- -0.854 0.351 0.131 RESID 8 (K): ----- 0.099 ----- -1.316 0.567 -0.373 RESID 9 (V): ----- 0.147 ----- -0.601 0.976 0.006 RESID 10 (A): ----- 0.036 ----- -0.949 0.567 0.743 RESID 11 (A): ----- -0.055 ----- 2.130 0.158 -0.446 RESID 15 (G): ----- ----- ----- 0.907 ----- 0.218 RESID 16 (A): ----- 0.126 ----- 0.044 0.398 -0.427 RESID 17 (I): ----- 0.030 ----- 0.656 -0.088 -0.174 RESID 18 (A): ----- -0.129 ----- 0.155 0.215 0.555 RESID 19 (E): ----- -0.087 ----- -0.239 -0.062 -0.017 RESID 20 (H): ----- -0.088 ----- 0.279 -1.361 0.265 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 18 Average Difference: 0.009 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 16 Average Difference: -0.103 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 0.573 ppm Count: 14 Average Difference: -0.086 +/- 0.588 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 15 Average Difference: 0.034 +/- 0.419 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.542 -0.507 RESID 2 (L): CA 57.741 57.741 55.505 2.236 RESID 2 (L): CB 42.554 42.554 42.316 0.238 RESID 3 (F): HA 4.389 4.389 4.225 0.164 RESID 3 (F): CA 60.216 60.216 60.111 0.105 RESID 3 (F): CB 38.250 38.250 38.355 -0.105 RESID 3 (F): H 8.090 8.090 8.574 -0.484 RESID 4 (G): CA 46.793 46.793 45.775 1.018 RESID 4 (G): H 8.070 8.070 7.836 0.234 RESID 5 (V): HA 3.804 3.804 4.079 -0.275 RESID 5 (V): CA 65.716 65.716 64.403 1.313 RESID 5 (V): CB 32.059 32.059 31.955 0.104 RESID 5 (V): H 7.761 7.761 7.651 0.110 RESID 6 (L): HA 4.053 4.053 3.958 0.095 RESID 6 (L): CA 54.653 54.653 58.250 -3.597 RESID 6 (L): CB 41.244 41.244 41.869 -0.625 RESID 6 (L): H 7.942 7.942 8.569 -0.627 RESID 7 (A): HA 4.102 4.102 4.042 0.060 RESID 7 (A): CA 54.298 54.298 54.840 -0.542 RESID 7 (A): CB 18.412 18.412 18.142 0.270 RESID 7 (A): H 7.830 7.830 7.712 0.118 RESID 8 (K): HA 4.182 4.182 4.087 0.096 RESID 8 (K): CA 57.923 57.923 58.993 -1.070 RESID 8 (K): CB 32.826 32.826 32.226 0.600 RESID 8 (K): H 7.600 7.600 7.868 -0.268 RESID 9 (V): HA 3.991 3.991 3.762 0.229 RESID 9 (V): CA 64.403 64.403 65.646 -1.243 RESID 9 (V): CB 32.244 32.244 31.525 0.719 RESID 9 (V): H 7.620 7.620 7.429 0.191 RESID 10 (A): HA 4.220 4.220 4.197 0.023 RESID 10 (A): CA 53.200 53.200 53.523 -0.323 RESID 10 (A): CB 18.992 18.992 19.055 -0.063 RESID 10 (A): H 8.085 8.085 7.712 0.373 RESID 11 (A): HA 4.259 4.259 4.298 -0.039 RESID 11 (A): CA 54.466 54.466 52.374 2.092 RESID 11 (A): CB 19.532 19.532 19.318 0.214 RESID 11 (A): H 7.386 7.386 7.754 -0.368 RESID 15 (G): CA 46.582 46.582 45.852 0.730 RESID 15 (G): H 8.506 8.506 8.379 0.127 RESID 16 (A): HA 4.266 4.266 4.126 0.140 RESID 16 (A): CA 54.468 54.468 54.608 -0.140 RESID 16 (A): CB 19.064 19.064 18.698 0.366 RESID 16 (A): H 7.936 7.936 8.343 -0.407 RESID 17 (I): HA 3.822 3.822 3.790 0.032 RESID 17 (I): CA 64.801 64.801 64.246 0.555 RESID 17 (I): CB 37.562 37.562 37.656 -0.094 RESID 17 (I): H 7.934 7.934 8.087 -0.153 RESID 18 (A): HA 4.089 4.089 4.178 -0.089 RESID 18 (A): CA 55.146 55.146 54.798 0.348 RESID 18 (A): CB 18.347 18.347 18.384 -0.037 RESID 18 (A): H 8.147 8.147 7.606 0.541 RESID 19 (E): HA 4.048 4.048 4.162 -0.114 RESID 19 (E): CA 58.366 58.366 57.820 0.546 RESID 19 (E): CB 29.668 29.668 29.894 -0.226 RESID 19 (E): H 7.911 7.911 8.039 -0.128 RESID 20 (H): HA 4.279 4.279 4.426 -0.147 RESID 20 (H): CA 57.953 57.953 58.055 -0.102 RESID 20 (H): CB 28.968 28.968 30.765 -1.797 RESID 20 (H): H 7.811 7.811 7.589 0.222 N HA C CA CB H RESID 3 (F): ----- 0.164 ----- 0.105 -0.105 -0.484 RESID 4 (G): ----- ----- ----- 1.018 ----- 0.234 RESID 5 (V): ----- -0.275 ----- 1.313 0.104 0.110 RESID 6 (L): ----- 0.095 ----- -3.597 -0.625 -0.627 RESID 7 (A): ----- 0.060 ----- -0.542 0.270 0.118 RESID 8 (K): ----- 0.096 ----- -1.070 0.600 -0.268 RESID 9 (V): ----- 0.229 ----- -1.243 0.719 0.191 RESID 10 (A): ----- 0.023 ----- -0.323 -0.063 0.373 RESID 11 (A): ----- -0.039 ----- 2.092 0.214 -0.368 RESID 15 (G): ----- ----- ----- 0.730 ----- 0.127 RESID 16 (A): ----- 0.140 ----- -0.140 0.366 -0.407 RESID 17 (I): ----- 0.032 ----- 0.555 -0.094 -0.153 RESID 18 (A): ----- -0.089 ----- 0.348 -0.037 0.541 RESID 19 (E): ----- -0.114 ----- 0.546 -0.226 -0.128 RESID 20 (H): ----- -0.147 ----- -0.102 -1.797 0.222 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 18 Average Difference: 0.005 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 16 Average Difference: -0.120 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 0.591 ppm Count: 14 Average Difference: 0.031 +/- 0.613 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 15 Average Difference: 0.035 +/- 0.342 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.764 -0.729 RESID 2 (L): CA 57.741 57.741 55.060 2.681 RESID 2 (L): CB 42.554 42.554 42.305 0.249 RESID 3 (F): HA 4.389 4.389 4.213 0.176 RESID 3 (F): CA 60.216 60.216 60.066 0.150 RESID 3 (F): CB 38.250 38.250 38.358 -0.108 RESID 3 (F): H 8.090 8.090 8.558 -0.468 RESID 4 (G): CA 46.793 46.793 45.630 1.163 RESID 4 (G): H 8.070 8.070 8.063 0.007 RESID 5 (V): HA 3.804 3.804 4.084 -0.280 RESID 5 (V): CA 65.716 65.716 63.101 2.615 RESID 5 (V): CB 32.059 32.059 31.837 0.221 RESID 5 (V): H 7.761 7.761 7.593 0.168 RESID 6 (L): HA 4.053 4.053 3.975 0.078 RESID 6 (L): CA 54.653 54.653 58.308 -3.655 RESID 6 (L): CB 41.244 41.244 41.729 -0.485 RESID 6 (L): H 7.942 7.942 8.730 -0.788 RESID 7 (A): HA 4.102 4.102 4.010 0.092 RESID 7 (A): CA 54.298 54.298 54.841 -0.543 RESID 7 (A): CB 18.412 18.412 18.203 0.209 RESID 7 (A): H 7.830 7.830 7.944 -0.114 RESID 8 (K): HA 4.182 4.182 4.187 -0.005 RESID 8 (K): CA 57.923 57.923 58.725 -0.802 RESID 8 (K): CB 32.826 32.826 32.700 0.126 RESID 8 (K): H 7.600 7.600 7.486 0.114 RESID 9 (V): HA 3.991 3.991 3.767 0.224 RESID 9 (V): CA 64.403 64.403 65.851 -1.448 RESID 9 (V): CB 32.244 32.244 31.640 0.604 RESID 9 (V): H 7.620 7.620 7.462 0.158 RESID 10 (A): HA 4.220 4.220 4.154 0.066 RESID 10 (A): CA 53.200 53.200 53.762 -0.562 RESID 10 (A): CB 18.992 18.992 18.918 0.074 RESID 10 (A): H 8.085 8.085 7.811 0.274 RESID 11 (A): HA 4.259 4.259 4.369 -0.110 RESID 11 (A): CA 54.466 54.466 52.163 2.303 RESID 11 (A): CB 19.532 19.532 19.500 0.032 RESID 11 (A): H 7.386 7.386 7.958 -0.572 RESID 15 (G): CA 46.582 46.582 45.560 1.022 RESID 15 (G): H 8.506 8.506 8.424 0.082 RESID 16 (A): HA 4.266 4.266 4.041 0.225 RESID 16 (A): CA 54.468 54.468 54.772 -0.304 RESID 16 (A): CB 19.064 19.064 18.646 0.418 RESID 16 (A): H 7.936 7.936 8.410 -0.474 RESID 17 (I): HA 3.822 3.822 3.710 0.112 RESID 17 (I): CA 64.801 64.801 64.420 0.381 RESID 17 (I): CB 37.562 37.562 37.666 -0.104 RESID 17 (I): H 7.934 7.934 8.186 -0.252 RESID 18 (A): HA 4.089 4.089 4.380 -0.291 RESID 18 (A): CA 55.146 55.146 54.484 0.661 RESID 18 (A): CB 18.347 18.347 18.353 -0.006 RESID 18 (A): H 8.147 8.147 7.447 0.700 RESID 19 (E): HA 4.048 4.048 4.154 -0.106 RESID 19 (E): CA 58.366 58.366 58.139 0.227 RESID 19 (E): CB 29.668 29.668 29.842 -0.174 RESID 19 (E): H 7.911 7.911 8.202 -0.291 RESID 20 (H): HA 4.279 4.279 4.281 -0.002 RESID 20 (H): CA 57.953 57.953 58.163 -0.210 RESID 20 (H): CB 28.968 28.968 30.070 -1.102 RESID 20 (H): H 7.811 7.811 7.682 0.129 N HA C CA CB H RESID 3 (F): ----- 0.176 ----- 0.150 -0.108 -0.468 RESID 4 (G): ----- ----- ----- 1.163 ----- 0.007 RESID 5 (V): ----- -0.280 ----- 2.615 0.221 0.168 RESID 6 (L): ----- 0.078 ----- -3.655 -0.485 -0.788 RESID 7 (A): ----- 0.092 ----- -0.543 0.209 -0.114 RESID 8 (K): ----- -0.005 ----- -0.802 0.126 0.114 RESID 9 (V): ----- 0.224 ----- -1.448 0.604 0.158 RESID 10 (A): ----- 0.066 ----- -0.562 0.074 0.274 RESID 11 (A): ----- -0.110 ----- 2.303 0.032 -0.572 RESID 15 (G): ----- ----- ----- 1.022 ----- 0.082 RESID 16 (A): ----- 0.225 ----- -0.304 0.418 -0.474 RESID 17 (I): ----- 0.112 ----- 0.381 -0.104 -0.252 RESID 18 (A): ----- -0.291 ----- 0.661 -0.006 0.700 RESID 19 (E): ----- -0.106 ----- 0.227 -0.174 -0.291 RESID 20 (H): ----- -0.002 ----- -0.210 -1.102 0.129 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 18 Average Difference: 0.016 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 16 Average Difference: -0.230 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 0.398 ppm Count: 14 Average Difference: 0.003 +/- 0.413 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 15 Average Difference: 0.089 +/- 0.386 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.673 -0.638 RESID 2 (L): CA 57.741 57.741 55.260 2.481 RESID 2 (L): CB 42.554 42.554 42.196 0.359 RESID 3 (F): HA 4.389 4.389 4.213 0.176 RESID 3 (F): CA 60.216 60.216 60.156 0.060 RESID 3 (F): CB 38.250 38.250 38.356 -0.106 RESID 3 (F): H 8.090 8.090 8.539 -0.449 RESID 4 (G): CA 46.793 46.793 45.887 0.906 RESID 4 (G): H 8.070 8.070 7.829 0.241 RESID 5 (V): HA 3.804 3.804 3.953 -0.149 RESID 5 (V): CA 65.716 65.716 64.493 1.223 RESID 5 (V): CB 32.059 32.059 32.216 -0.157 RESID 5 (V): H 7.761 7.761 7.688 0.073 RESID 6 (L): HA 4.053 4.053 4.287 -0.234 RESID 6 (L): CA 54.653 54.653 56.584 -1.931 RESID 6 (L): CB 41.244 41.244 42.400 -1.156 RESID 6 (L): H 7.942 7.942 8.356 -0.414 RESID 7 (A): HA 4.102 4.102 4.208 -0.106 RESID 7 (A): CA 54.298 54.298 54.593 -0.295 RESID 7 (A): CB 18.412 18.412 18.703 -0.291 RESID 7 (A): H 7.830 7.830 7.786 0.044 RESID 8 (K): HA 4.182 4.182 4.065 0.117 RESID 8 (K): CA 57.923 57.923 58.754 -0.831 RESID 8 (K): CB 32.826 32.826 31.589 1.237 RESID 8 (K): H 7.600 7.600 7.675 -0.075 RESID 9 (V): HA 3.991 3.991 3.743 0.248 RESID 9 (V): CA 64.403 64.403 66.038 -1.635 RESID 9 (V): CB 32.244 32.244 31.417 0.827 RESID 9 (V): H 7.620 7.620 7.873 -0.253 RESID 10 (A): HA 4.220 4.220 4.120 0.100 RESID 10 (A): CA 53.200 53.200 54.387 -1.187 RESID 10 (A): CB 18.992 18.992 18.241 0.750 RESID 10 (A): H 8.085 8.085 7.976 0.109 RESID 11 (A): HA 4.259 4.259 4.299 -0.040 RESID 11 (A): CA 54.466 54.466 52.317 2.149 RESID 11 (A): CB 19.532 19.532 19.468 0.063 RESID 11 (A): H 7.386 7.386 7.730 -0.344 RESID 15 (G): CA 46.582 46.582 45.848 0.734 RESID 15 (G): H 8.506 8.506 8.374 0.132 RESID 16 (A): HA 4.266 4.266 3.980 0.286 RESID 16 (A): CA 54.468 54.468 54.463 0.005 RESID 16 (A): CB 19.064 19.064 18.605 0.459 RESID 16 (A): H 7.936 7.936 8.306 -0.370 RESID 17 (I): HA 3.822 3.822 3.911 -0.089 RESID 17 (I): CA 64.801 64.801 64.424 0.378 RESID 17 (I): CB 37.562 37.562 37.744 -0.182 RESID 17 (I): H 7.934 7.934 8.074 -0.140 RESID 18 (A): HA 4.089 4.089 4.250 -0.161 RESID 18 (A): CA 55.146 55.146 54.701 0.445 RESID 18 (A): CB 18.347 18.347 18.456 -0.109 RESID 18 (A): H 8.147 8.147 7.608 0.539 RESID 19 (E): HA 4.048 4.048 4.112 -0.064 RESID 19 (E): CA 58.366 58.366 58.059 0.307 RESID 19 (E): CB 29.668 29.668 29.795 -0.127 RESID 19 (E): H 7.911 7.911 7.990 -0.079 RESID 20 (H): HA 4.279 4.279 4.314 -0.035 RESID 20 (H): CA 57.953 57.953 58.316 -0.363 RESID 20 (H): CB 28.968 28.968 30.298 -1.330 RESID 20 (H): H 7.811 7.811 7.478 0.333 N HA C CA CB H RESID 3 (F): ----- 0.176 ----- 0.060 -0.106 -0.449 RESID 4 (G): ----- ----- ----- 0.906 ----- 0.241 RESID 5 (V): ----- -0.149 ----- 1.223 -0.157 0.073 RESID 6 (L): ----- -0.234 ----- -1.931 -1.156 -0.414 RESID 7 (A): ----- -0.106 ----- -0.295 -0.291 0.044 RESID 8 (K): ----- 0.117 ----- -0.831 1.237 -0.075 RESID 9 (V): ----- 0.248 ----- -1.635 0.827 -0.253 RESID 10 (A): ----- 0.100 ----- -1.187 0.750 0.109 RESID 11 (A): ----- -0.040 ----- 2.149 0.063 -0.344 RESID 15 (G): ----- ----- ----- 0.734 ----- 0.132 RESID 16 (A): ----- 0.286 ----- 0.005 0.459 -0.370 RESID 17 (I): ----- -0.089 ----- 0.378 -0.182 -0.140 RESID 18 (A): ----- -0.161 ----- 0.445 -0.109 0.539 RESID 19 (E): ----- -0.064 ----- 0.307 -0.127 -0.079 RESID 20 (H): ----- -0.035 ----- -0.363 -1.330 0.333 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 18 Average Difference: 0.017 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 16 Average Difference: -0.153 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 0.677 ppm Count: 14 Average Difference: -0.017 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.285 ppm Count: 15 Average Difference: 0.044 +/- 0.292 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.706 -0.671 RESID 2 (L): CA 57.741 57.741 55.277 2.464 RESID 2 (L): CB 42.554 42.554 42.305 0.249 RESID 3 (F): HA 4.389 4.389 4.216 0.173 RESID 3 (F): CA 60.216 60.216 60.035 0.181 RESID 3 (F): CB 38.250 38.250 38.369 -0.119 RESID 3 (F): H 8.090 8.090 8.567 -0.477 RESID 4 (G): CA 46.793 46.793 45.618 1.175 RESID 4 (G): H 8.070 8.070 7.924 0.146 RESID 5 (V): HA 3.804 3.804 4.056 -0.252 RESID 5 (V): CA 65.716 65.716 64.196 1.520 RESID 5 (V): CB 32.059 32.059 31.871 0.188 RESID 5 (V): H 7.761 7.761 7.641 0.120 RESID 6 (L): HA 4.053 4.053 3.983 0.070 RESID 6 (L): CA 54.653 54.653 57.847 -3.194 RESID 6 (L): CB 41.244 41.244 41.767 -0.523 RESID 6 (L): H 7.942 7.942 8.660 -0.718 RESID 7 (A): HA 4.102 4.102 4.063 0.039 RESID 7 (A): CA 54.298 54.298 54.789 -0.491 RESID 7 (A): CB 18.412 18.412 18.130 0.283 RESID 7 (A): H 7.830 7.830 7.989 -0.159 RESID 8 (K): HA 4.182 4.182 4.107 0.075 RESID 8 (K): CA 57.923 57.923 58.805 -0.882 RESID 8 (K): CB 32.826 32.826 32.174 0.652 RESID 8 (K): H 7.600 7.600 7.644 -0.044 RESID 9 (V): HA 3.991 3.991 3.763 0.228 RESID 9 (V): CA 64.403 64.403 65.360 -0.957 RESID 9 (V): CB 32.244 32.244 31.366 0.878 RESID 9 (V): H 7.620 7.620 7.394 0.226 RESID 10 (A): HA 4.220 4.220 4.213 0.007 RESID 10 (A): CA 53.200 53.200 53.847 -0.647 RESID 10 (A): CB 18.992 18.992 18.373 0.619 RESID 10 (A): H 8.085 8.085 7.680 0.405 RESID 11 (A): HA 4.259 4.259 4.224 0.035 RESID 11 (A): CA 54.466 54.466 52.549 1.917 RESID 11 (A): CB 19.532 19.532 19.178 0.354 RESID 11 (A): H 7.386 7.386 7.746 -0.360 RESID 15 (G): CA 46.582 46.582 46.732 -0.150 RESID 15 (G): H 8.506 8.506 8.452 0.054 RESID 16 (A): HA 4.266 4.266 4.068 0.198 RESID 16 (A): CA 54.468 54.468 54.805 -0.337 RESID 16 (A): CB 19.064 19.064 18.516 0.548 RESID 16 (A): H 7.936 7.936 8.204 -0.268 RESID 17 (I): HA 3.822 3.822 3.828 -0.006 RESID 17 (I): CA 64.801 64.801 64.462 0.339 RESID 17 (I): CB 37.562 37.562 37.811 -0.249 RESID 17 (I): H 7.934 7.934 7.615 0.319 RESID 18 (A): HA 4.089 4.089 4.173 -0.084 RESID 18 (A): CA 55.146 55.146 54.921 0.225 RESID 18 (A): CB 18.347 18.347 18.208 0.139 RESID 18 (A): H 8.147 8.147 7.912 0.235 RESID 19 (E): HA 4.048 4.048 4.090 -0.042 RESID 19 (E): CA 58.366 58.366 57.947 0.419 RESID 19 (E): CB 29.668 29.668 29.985 -0.317 RESID 19 (E): H 7.911 7.911 8.019 -0.108 RESID 20 (H): HA 4.279 4.279 4.515 -0.236 RESID 20 (H): CA 57.953 57.953 57.062 0.891 RESID 20 (H): CB 28.968 28.968 30.980 -2.012 RESID 20 (H): H 7.811 7.811 7.660 0.151 N HA C CA CB H RESID 3 (F): ----- 0.173 ----- 0.181 -0.119 -0.477 RESID 4 (G): ----- ----- ----- 1.175 ----- 0.146 RESID 5 (V): ----- -0.252 ----- 1.520 0.188 0.120 RESID 6 (L): ----- 0.070 ----- -3.194 -0.523 -0.718 RESID 7 (A): ----- 0.039 ----- -0.491 0.283 -0.159 RESID 8 (K): ----- 0.075 ----- -0.882 0.652 -0.044 RESID 9 (V): ----- 0.228 ----- -0.957 0.878 0.226 RESID 10 (A): ----- 0.007 ----- -0.647 0.619 0.405 RESID 11 (A): ----- 0.035 ----- 1.917 0.354 -0.360 RESID 15 (G): ----- ----- ----- -0.150 ----- 0.054 RESID 16 (A): ----- 0.198 ----- -0.337 0.548 -0.268 RESID 17 (I): ----- -0.006 ----- 0.339 -0.249 0.319 RESID 18 (A): ----- -0.084 ----- 0.225 0.139 0.235 RESID 19 (E): ----- -0.042 ----- 0.419 -0.317 -0.108 RESID 20 (H): ----- -0.236 ----- 0.891 -2.012 0.151 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 18 Average Difference: -0.007 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 16 Average Difference: -0.155 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 0.692 ppm Count: 14 Average Difference: -0.049 +/- 0.716 ppm DATA CS_STAT_INFO HN RMS: 0.307 ppm Count: 15 Average Difference: 0.032 +/- 0.316 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.668 -0.633 RESID 2 (L): CA 57.741 57.741 54.881 2.860 RESID 2 (L): CB 42.554 42.554 42.121 0.433 RESID 3 (F): HA 4.389 4.389 4.214 0.175 RESID 3 (F): CA 60.216 60.216 59.943 0.273 RESID 3 (F): CB 38.250 38.250 38.365 -0.115 RESID 3 (F): H 8.090 8.090 8.552 -0.462 RESID 4 (G): CA 46.793 46.793 45.432 1.361 RESID 4 (G): H 8.070 8.070 8.031 0.039 RESID 5 (V): HA 3.804 3.804 4.107 -0.303 RESID 5 (V): CA 65.716 65.716 64.599 1.117 RESID 5 (V): CB 32.059 32.059 32.117 -0.058 RESID 5 (V): H 7.761 7.761 7.628 0.133 RESID 6 (L): HA 4.053 4.053 4.051 0.002 RESID 6 (L): CA 54.653 54.653 57.516 -2.863 RESID 6 (L): CB 41.244 41.244 41.651 -0.407 RESID 6 (L): H 7.942 7.942 8.639 -0.697 RESID 7 (A): HA 4.102 4.102 4.048 0.054 RESID 7 (A): CA 54.298 54.298 54.660 -0.362 RESID 7 (A): CB 18.412 18.412 18.182 0.230 RESID 7 (A): H 7.830 7.830 7.964 -0.134 RESID 8 (K): HA 4.182 4.182 4.124 0.058 RESID 8 (K): CA 57.923 57.923 58.922 -1.000 RESID 8 (K): CB 32.826 32.826 32.456 0.370 RESID 8 (K): H 7.600 7.600 7.488 0.112 RESID 9 (V): HA 3.991 3.991 3.819 0.172 RESID 9 (V): CA 64.403 64.403 65.135 -0.732 RESID 9 (V): CB 32.244 32.244 31.189 1.055 RESID 9 (V): H 7.620 7.620 7.360 0.260 RESID 10 (A): HA 4.220 4.220 4.201 0.019 RESID 10 (A): CA 53.200 53.200 54.060 -0.860 RESID 10 (A): CB 18.992 18.992 18.303 0.689 RESID 10 (A): H 8.085 8.085 7.598 0.487 RESID 11 (A): HA 4.259 4.259 4.229 0.030 RESID 11 (A): CA 54.466 54.466 52.592 1.874 RESID 11 (A): CB 19.532 19.532 18.920 0.612 RESID 11 (A): H 7.386 7.386 7.828 -0.442 RESID 15 (G): CA 46.582 46.582 47.213 -0.631 RESID 15 (G): H 8.506 8.506 8.390 0.116 RESID 16 (A): HA 4.266 4.266 4.049 0.217 RESID 16 (A): CA 54.468 54.468 54.308 0.160 RESID 16 (A): CB 19.064 19.064 18.909 0.155 RESID 16 (A): H 7.936 7.936 8.228 -0.292 RESID 17 (I): HA 3.822 3.822 3.705 0.117 RESID 17 (I): CA 64.801 64.801 64.332 0.469 RESID 17 (I): CB 37.562 37.562 37.700 -0.138 RESID 17 (I): H 7.934 7.934 8.036 -0.102 RESID 18 (A): HA 4.089 4.089 4.222 -0.133 RESID 18 (A): CA 55.146 55.146 54.736 0.410 RESID 18 (A): CB 18.347 18.347 18.198 0.149 RESID 18 (A): H 8.147 8.147 7.655 0.492 RESID 19 (E): HA 4.048 4.048 4.090 -0.042 RESID 19 (E): CA 58.366 58.366 58.578 -0.212 RESID 19 (E): CB 29.668 29.668 29.890 -0.223 RESID 19 (E): H 7.911 7.911 8.170 -0.259 RESID 20 (H): HA 4.279 4.279 4.501 -0.222 RESID 20 (H): CA 57.953 57.953 57.541 0.412 RESID 20 (H): CB 28.968 28.968 30.771 -1.803 RESID 20 (H): H 7.811 7.811 7.658 0.153 N HA C CA CB H RESID 3 (F): ----- 0.175 ----- 0.273 -0.115 -0.462 RESID 4 (G): ----- ----- ----- 1.361 ----- 0.039 RESID 5 (V): ----- -0.303 ----- 1.117 -0.058 0.133 RESID 6 (L): ----- 0.002 ----- -2.863 -0.407 -0.697 RESID 7 (A): ----- 0.054 ----- -0.362 0.230 -0.134 RESID 8 (K): ----- 0.058 ----- -1.000 0.370 0.112 RESID 9 (V): ----- 0.172 ----- -0.732 1.055 0.260 RESID 10 (A): ----- 0.019 ----- -0.860 0.689 0.487 RESID 11 (A): ----- 0.030 ----- 1.874 0.612 -0.442 RESID 15 (G): ----- ----- ----- -0.631 ----- 0.116 RESID 16 (A): ----- 0.217 ----- 0.160 0.155 -0.292 RESID 17 (I): ----- 0.117 ----- 0.469 -0.138 -0.102 RESID 18 (A): ----- -0.133 ----- 0.410 0.149 0.492 RESID 19 (E): ----- -0.042 ----- -0.212 -0.223 -0.259 RESID 20 (H): ----- -0.222 ----- 0.412 -1.803 0.153 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 18 Average Difference: 0.009 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 16 Average Difference: -0.142 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 0.648 ppm Count: 14 Average Difference: -0.068 +/- 0.669 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 15 Average Difference: 0.040 +/- 0.345 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.584 -0.549 RESID 2 (L): CA 57.741 57.741 55.004 2.737 RESID 2 (L): CB 42.554 42.554 42.190 0.364 RESID 3 (F): HA 4.389 4.389 4.211 0.178 RESID 3 (F): CA 60.216 60.216 60.051 0.165 RESID 3 (F): CB 38.250 38.250 38.365 -0.115 RESID 3 (F): H 8.090 8.090 8.530 -0.440 RESID 4 (G): CA 46.793 46.793 45.710 1.083 RESID 4 (G): H 8.070 8.070 7.945 0.125 RESID 5 (V): HA 3.804 3.804 4.120 -0.316 RESID 5 (V): CA 65.716 65.716 63.864 1.852 RESID 5 (V): CB 32.059 32.059 32.140 -0.081 RESID 5 (V): H 7.761 7.761 7.602 0.159 RESID 6 (L): HA 4.053 4.053 4.110 -0.057 RESID 6 (L): CA 54.653 54.653 57.105 -2.452 RESID 6 (L): CB 41.244 41.244 41.488 -0.244 RESID 6 (L): H 7.942 7.942 8.549 -0.607 RESID 7 (A): HA 4.102 4.102 3.943 0.159 RESID 7 (A): CA 54.298 54.298 55.047 -0.749 RESID 7 (A): CB 18.412 18.412 18.147 0.265 RESID 7 (A): H 7.830 7.830 7.895 -0.065 RESID 8 (K): HA 4.182 4.182 4.122 0.060 RESID 8 (K): CA 57.923 57.923 58.903 -0.980 RESID 8 (K): CB 32.826 32.826 32.244 0.582 RESID 8 (K): H 7.600 7.600 8.151 -0.551 RESID 9 (V): HA 3.991 3.991 3.727 0.264 RESID 9 (V): CA 64.403 64.403 65.373 -0.970 RESID 9 (V): CB 32.244 32.244 31.523 0.722 RESID 9 (V): H 7.620 7.620 7.395 0.225 RESID 10 (A): HA 4.220 4.220 4.136 0.084 RESID 10 (A): CA 53.200 53.200 54.175 -0.974 RESID 10 (A): CB 18.992 18.992 18.405 0.587 RESID 10 (A): H 8.085 8.085 7.716 0.369 RESID 11 (A): HA 4.259 4.259 4.313 -0.054 RESID 11 (A): CA 54.466 54.466 52.246 2.220 RESID 11 (A): CB 19.532 19.532 19.456 0.076 RESID 11 (A): H 7.386 7.386 7.745 -0.359 RESID 15 (G): CA 46.582 46.582 46.590 -0.008 RESID 15 (G): H 8.506 8.506 8.428 0.078 RESID 16 (A): HA 4.266 4.266 4.093 0.173 RESID 16 (A): CA 54.468 54.468 54.717 -0.249 RESID 16 (A): CB 19.064 19.064 18.644 0.420 RESID 16 (A): H 7.936 7.936 8.234 -0.298 RESID 17 (I): HA 3.822 3.822 3.735 0.087 RESID 17 (I): CA 64.801 64.801 64.295 0.506 RESID 17 (I): CB 37.562 37.562 37.748 -0.186 RESID 17 (I): H 7.934 7.934 8.070 -0.136 RESID 18 (A): HA 4.089 4.089 4.161 -0.072 RESID 18 (A): CA 55.146 55.146 55.005 0.141 RESID 18 (A): CB 18.347 18.347 18.180 0.167 RESID 18 (A): H 8.147 8.147 7.836 0.311 RESID 19 (E): HA 4.048 4.048 4.133 -0.085 RESID 19 (E): CA 58.366 58.366 57.970 0.396 RESID 19 (E): CB 29.668 29.668 30.088 -0.420 RESID 19 (E): H 7.911 7.911 7.912 -0.001 RESID 20 (H): HA 4.279 4.279 4.516 -0.237 RESID 20 (H): CA 57.953 57.953 57.251 0.702 RESID 20 (H): CB 28.968 28.968 31.205 -2.237 RESID 20 (H): H 7.811 7.811 7.782 0.029 N HA C CA CB H RESID 3 (F): ----- 0.178 ----- 0.165 -0.115 -0.440 RESID 4 (G): ----- ----- ----- 1.083 ----- 0.125 RESID 5 (V): ----- -0.316 ----- 1.852 -0.081 0.159 RESID 6 (L): ----- -0.057 ----- -2.452 -0.244 -0.607 RESID 7 (A): ----- 0.159 ----- -0.749 0.265 -0.065 RESID 8 (K): ----- 0.060 ----- -0.980 0.582 -0.551 RESID 9 (V): ----- 0.264 ----- -0.970 0.722 0.225 RESID 10 (A): ----- 0.084 ----- -0.974 0.587 0.369 RESID 11 (A): ----- -0.054 ----- 2.220 0.076 -0.359 RESID 15 (G): ----- ----- ----- -0.008 ----- 0.078 RESID 16 (A): ----- 0.173 ----- -0.249 0.420 -0.298 RESID 17 (I): ----- 0.087 ----- 0.506 -0.186 -0.136 RESID 18 (A): ----- -0.072 ----- 0.141 0.167 0.311 RESID 19 (E): ----- -0.085 ----- 0.396 -0.420 -0.001 RESID 20 (H): ----- -0.237 ----- 0.702 -2.237 0.029 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 18 Average Difference: -0.013 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 16 Average Difference: -0.214 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 0.703 ppm Count: 14 Average Difference: 0.007 +/- 0.729 ppm DATA CS_STAT_INFO HN RMS: 0.310 ppm Count: 15 Average Difference: 0.077 +/- 0.310 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.638 -0.603 RESID 2 (L): CA 57.741 57.741 54.913 2.828 RESID 2 (L): CB 42.554 42.554 42.192 0.362 RESID 3 (F): HA 4.389 4.389 4.210 0.179 RESID 3 (F): CA 60.216 60.216 59.979 0.237 RESID 3 (F): CB 38.250 38.250 38.375 -0.125 RESID 3 (F): H 8.090 8.090 8.515 -0.425 RESID 4 (G): CA 46.793 46.793 45.674 1.119 RESID 4 (G): H 8.070 8.070 8.095 -0.025 RESID 5 (V): HA 3.804 3.804 4.126 -0.322 RESID 5 (V): CA 65.716 65.716 63.600 2.116 RESID 5 (V): CB 32.059 32.059 32.218 -0.160 RESID 5 (V): H 7.761 7.761 7.575 0.186 RESID 6 (L): HA 4.053 4.053 3.969 0.084 RESID 6 (L): CA 54.653 54.653 58.426 -3.773 RESID 6 (L): CB 41.244 41.244 41.801 -0.557 RESID 6 (L): H 7.942 7.942 8.605 -0.663 RESID 7 (A): HA 4.102 4.102 4.023 0.079 RESID 7 (A): CA 54.298 54.298 54.926 -0.628 RESID 7 (A): CB 18.412 18.412 18.168 0.244 RESID 7 (A): H 7.830 7.830 8.125 -0.295 RESID 8 (K): HA 4.182 4.182 4.146 0.036 RESID 8 (K): CA 57.923 57.923 58.578 -0.654 RESID 8 (K): CB 32.826 32.826 32.283 0.543 RESID 8 (K): H 7.600 7.600 7.567 0.033 RESID 9 (V): HA 3.991 3.991 3.962 0.029 RESID 9 (V): CA 64.403 64.403 64.896 -0.493 RESID 9 (V): CB 32.244 32.244 32.109 0.135 RESID 9 (V): H 7.620 7.620 7.440 0.180 RESID 10 (A): HA 4.220 4.220 4.079 0.141 RESID 10 (A): CA 53.200 53.200 54.073 -0.873 RESID 10 (A): CB 18.992 18.992 18.577 0.415 RESID 10 (A): H 8.085 8.085 7.471 0.614 RESID 11 (A): HA 4.259 4.259 4.242 0.017 RESID 11 (A): CA 54.466 54.466 52.905 1.561 RESID 11 (A): CB 19.532 19.532 19.007 0.525 RESID 11 (A): H 7.386 7.386 7.965 -0.579 RESID 15 (G): CA 46.582 46.582 45.635 0.947 RESID 15 (G): H 8.506 8.506 8.262 0.244 RESID 16 (A): HA 4.266 4.266 4.108 0.158 RESID 16 (A): CA 54.468 54.468 54.619 -0.151 RESID 16 (A): CB 19.064 19.064 18.657 0.407 RESID 16 (A): H 7.936 7.936 8.379 -0.443 RESID 17 (I): HA 3.822 3.822 3.766 0.056 RESID 17 (I): CA 64.801 64.801 64.343 0.458 RESID 17 (I): CB 37.562 37.562 37.621 -0.059 RESID 17 (I): H 7.934 7.934 8.212 -0.278 RESID 18 (A): HA 4.089 4.089 4.324 -0.235 RESID 18 (A): CA 55.146 55.146 54.476 0.670 RESID 18 (A): CB 18.347 18.347 18.550 -0.203 RESID 18 (A): H 8.147 8.147 7.637 0.510 RESID 19 (E): HA 4.048 4.048 4.149 -0.101 RESID 19 (E): CA 58.366 58.366 57.675 0.691 RESID 19 (E): CB 29.668 29.668 29.830 -0.162 RESID 19 (E): H 7.911 7.911 8.130 -0.219 RESID 20 (H): HA 4.279 4.279 4.386 -0.107 RESID 20 (H): CA 57.953 57.953 58.188 -0.235 RESID 20 (H): CB 28.968 28.968 30.677 -1.709 RESID 20 (H): H 7.811 7.811 7.662 0.149 N HA C CA CB H RESID 3 (F): ----- 0.179 ----- 0.237 -0.125 -0.425 RESID 4 (G): ----- ----- ----- 1.119 ----- -0.025 RESID 5 (V): ----- -0.322 ----- 2.116 -0.160 0.186 RESID 6 (L): ----- 0.084 ----- -3.773 -0.557 -0.663 RESID 7 (A): ----- 0.079 ----- -0.628 0.244 -0.295 RESID 8 (K): ----- 0.036 ----- -0.654 0.543 0.033 RESID 9 (V): ----- 0.029 ----- -0.493 0.135 0.180 RESID 10 (A): ----- 0.141 ----- -0.873 0.415 0.614 RESID 11 (A): ----- 0.017 ----- 1.561 0.525 -0.579 RESID 15 (G): ----- ----- ----- 0.947 ----- 0.244 RESID 16 (A): ----- 0.158 ----- -0.151 0.407 -0.443 RESID 17 (I): ----- 0.056 ----- 0.458 -0.059 -0.278 RESID 18 (A): ----- -0.235 ----- 0.670 -0.203 0.510 RESID 19 (E): ----- -0.101 ----- 0.691 -0.162 -0.219 RESID 20 (H): ----- -0.107 ----- -0.235 -1.709 0.149 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 18 Average Difference: 0.022 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.466 ppm Count: 16 Average Difference: -0.239 +/- 1.494 ppm DATA CS_STAT_INFO CB RMS: 0.564 ppm Count: 14 Average Difference: 0.025 +/- 0.585 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 15 Average Difference: 0.067 +/- 0.386 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.493 -0.458 RESID 2 (L): CA 57.741 57.741 55.645 2.096 RESID 2 (L): CB 42.554 42.554 42.272 0.282 RESID 3 (F): HA 4.389 4.389 4.207 0.182 RESID 3 (F): CA 60.216 60.216 60.046 0.170 RESID 3 (F): CB 38.250 38.250 38.345 -0.095 RESID 3 (F): H 8.090 8.090 8.493 -0.403 RESID 4 (G): CA 46.793 46.793 45.648 1.145 RESID 4 (G): H 8.070 8.070 7.743 0.327 RESID 5 (V): HA 3.804 3.804 4.046 -0.242 RESID 5 (V): CA 65.716 65.716 63.891 1.825 RESID 5 (V): CB 32.059 32.059 32.338 -0.279 RESID 5 (V): H 7.761 7.761 7.520 0.241 RESID 6 (L): HA 4.053 4.053 4.006 0.047 RESID 6 (L): CA 54.653 54.653 57.590 -2.938 RESID 6 (L): CB 41.244 41.244 41.844 -0.600 RESID 6 (L): H 7.942 7.942 8.611 -0.669 RESID 7 (A): HA 4.102 4.102 4.028 0.074 RESID 7 (A): CA 54.298 54.298 54.693 -0.395 RESID 7 (A): CB 18.412 18.412 18.185 0.227 RESID 7 (A): H 7.830 7.830 7.944 -0.114 RESID 8 (K): HA 4.182 4.182 4.223 -0.041 RESID 8 (K): CA 57.923 57.923 58.012 -0.089 RESID 8 (K): CB 32.826 32.826 32.618 0.208 RESID 8 (K): H 7.600 7.600 7.519 0.081 RESID 9 (V): HA 3.991 3.991 3.733 0.258 RESID 9 (V): CA 64.403 64.403 65.735 -1.332 RESID 9 (V): CB 32.244 32.244 31.393 0.851 RESID 9 (V): H 7.620 7.620 7.681 -0.061 RESID 10 (A): HA 4.220 4.220 4.062 0.158 RESID 10 (A): CA 53.200 53.200 53.856 -0.656 RESID 10 (A): CB 18.992 18.992 18.347 0.645 RESID 10 (A): H 8.085 8.085 7.623 0.462 RESID 11 (A): HA 4.259 4.259 4.254 0.005 RESID 11 (A): CA 54.466 54.466 52.818 1.648 RESID 11 (A): CB 19.532 19.532 19.361 0.171 RESID 11 (A): H 7.386 7.386 7.491 -0.105 RESID 15 (G): CA 46.582 46.582 45.461 1.121 RESID 15 (G): H 8.506 8.506 8.249 0.257 RESID 16 (A): HA 4.266 4.266 3.980 0.286 RESID 16 (A): CA 54.468 54.468 54.300 0.168 RESID 16 (A): CB 19.064 19.064 18.521 0.543 RESID 16 (A): H 7.936 7.936 8.320 -0.384 RESID 17 (I): HA 3.822 3.822 3.828 -0.006 RESID 17 (I): CA 64.801 64.801 64.251 0.550 RESID 17 (I): CB 37.562 37.562 37.695 -0.133 RESID 17 (I): H 7.934 7.934 8.064 -0.130 RESID 18 (A): HA 4.089 4.089 4.214 -0.125 RESID 18 (A): CA 55.146 55.146 54.716 0.430 RESID 18 (A): CB 18.347 18.347 18.083 0.264 RESID 18 (A): H 8.147 8.147 7.613 0.534 RESID 19 (E): HA 4.048 4.048 4.157 -0.109 RESID 19 (E): CA 58.366 58.366 58.286 0.080 RESID 19 (E): CB 29.668 29.668 29.715 -0.047 RESID 19 (E): H 7.911 7.911 7.705 0.206 RESID 20 (H): HA 4.279 4.279 4.415 -0.136 RESID 20 (H): CA 57.953 57.953 57.257 0.696 RESID 20 (H): CB 28.968 28.968 30.046 -1.078 RESID 20 (H): H 7.811 7.811 7.452 0.359 N HA C CA CB H RESID 3 (F): ----- 0.182 ----- 0.170 -0.095 -0.403 RESID 4 (G): ----- ----- ----- 1.145 ----- 0.327 RESID 5 (V): ----- -0.242 ----- 1.825 -0.279 0.241 RESID 6 (L): ----- 0.047 ----- -2.938 -0.600 -0.669 RESID 7 (A): ----- 0.074 ----- -0.395 0.227 -0.114 RESID 8 (K): ----- -0.041 ----- -0.089 0.208 0.081 RESID 9 (V): ----- 0.258 ----- -1.332 0.851 -0.061 RESID 10 (A): ----- 0.158 ----- -0.656 0.645 0.462 RESID 11 (A): ----- 0.005 ----- 1.648 0.171 -0.105 RESID 15 (G): ----- ----- ----- 1.121 ----- 0.257 RESID 16 (A): ----- 0.286 ----- 0.168 0.543 -0.384 RESID 17 (I): ----- -0.006 ----- 0.550 -0.133 -0.130 RESID 18 (A): ----- -0.125 ----- 0.430 0.264 0.534 RESID 19 (E): ----- -0.109 ----- 0.080 -0.047 0.206 RESID 20 (H): ----- -0.136 ----- 0.696 -1.078 0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 18 Average Difference: 0.003 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 16 Average Difference: -0.283 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 0.488 ppm Count: 14 Average Difference: -0.069 +/- 0.502 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 15 Average Difference: -0.040 +/- 0.347 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.608 -0.573 RESID 2 (L): CA 57.741 57.741 55.002 2.739 RESID 2 (L): CB 42.554 42.554 42.295 0.259 RESID 3 (F): HA 4.389 4.389 4.209 0.180 RESID 3 (F): CA 60.216 60.216 59.958 0.258 RESID 3 (F): CB 38.250 38.250 38.369 -0.119 RESID 3 (F): H 8.090 8.090 8.527 -0.437 RESID 4 (G): CA 46.793 46.793 45.579 1.214 RESID 4 (G): H 8.070 8.070 8.111 -0.041 RESID 5 (V): HA 3.804 3.804 4.124 -0.320 RESID 5 (V): CA 65.716 65.716 63.704 2.012 RESID 5 (V): CB 32.059 32.059 31.953 0.106 RESID 5 (V): H 7.761 7.761 7.600 0.161 RESID 6 (L): HA 4.053 4.053 4.023 0.030 RESID 6 (L): CA 54.653 54.653 57.503 -2.850 RESID 6 (L): CB 41.244 41.244 40.596 0.647 RESID 6 (L): H 7.942 7.942 8.723 -0.781 RESID 7 (A): HA 4.102 4.102 4.039 0.063 RESID 7 (A): CA 54.298 54.298 54.961 -0.663 RESID 7 (A): CB 18.412 18.412 18.253 0.159 RESID 7 (A): H 7.830 7.830 8.079 -0.249 RESID 8 (K): HA 4.182 4.182 4.132 0.050 RESID 8 (K): CA 57.923 57.923 58.663 -0.739 RESID 8 (K): CB 32.826 32.826 32.241 0.585 RESID 8 (K): H 7.600 7.600 7.955 -0.355 RESID 9 (V): HA 3.991 3.991 3.884 0.107 RESID 9 (V): CA 64.403 64.403 65.242 -0.839 RESID 9 (V): CB 32.244 32.244 31.802 0.442 RESID 9 (V): H 7.620 7.620 7.441 0.179 RESID 10 (A): HA 4.220 4.220 4.122 0.098 RESID 10 (A): CA 53.200 53.200 54.466 -1.266 RESID 10 (A): CB 18.992 18.992 18.450 0.542 RESID 10 (A): H 8.085 8.085 7.672 0.413 RESID 11 (A): HA 4.259 4.259 4.425 -0.166 RESID 11 (A): CA 54.466 54.466 52.108 2.357 RESID 11 (A): CB 19.532 19.532 19.330 0.202 RESID 11 (A): H 7.386 7.386 7.698 -0.312 RESID 15 (G): CA 46.582 46.582 46.255 0.327 RESID 15 (G): H 8.506 8.506 8.246 0.260 RESID 16 (A): HA 4.266 4.266 3.998 0.268 RESID 16 (A): CA 54.468 54.468 54.629 -0.161 RESID 16 (A): CB 19.064 19.064 18.743 0.321 RESID 16 (A): H 7.936 7.936 8.499 -0.563 RESID 17 (I): HA 3.822 3.822 3.772 0.050 RESID 17 (I): CA 64.801 64.801 64.353 0.448 RESID 17 (I): CB 37.562 37.562 37.627 -0.065 RESID 17 (I): H 7.934 7.934 8.069 -0.135 RESID 18 (A): HA 4.089 4.089 4.124 -0.035 RESID 18 (A): CA 55.146 55.146 55.013 0.133 RESID 18 (A): CB 18.347 18.347 18.340 0.007 RESID 18 (A): H 8.147 8.147 7.553 0.594 RESID 19 (E): HA 4.048 4.048 4.144 -0.096 RESID 19 (E): CA 58.366 58.366 57.879 0.487 RESID 19 (E): CB 29.668 29.668 29.867 -0.199 RESID 19 (E): H 7.911 7.911 7.973 -0.062 RESID 20 (H): HA 4.279 4.279 4.457 -0.178 RESID 20 (H): CA 57.953 57.953 57.303 0.650 RESID 20 (H): CB 28.968 28.968 30.781 -1.813 RESID 20 (H): H 7.811 7.811 7.492 0.319 N HA C CA CB H RESID 3 (F): ----- 0.180 ----- 0.258 -0.119 -0.437 RESID 4 (G): ----- ----- ----- 1.214 ----- -0.041 RESID 5 (V): ----- -0.320 ----- 2.012 0.106 0.161 RESID 6 (L): ----- 0.030 ----- -2.850 0.647 -0.781 RESID 7 (A): ----- 0.063 ----- -0.663 0.159 -0.249 RESID 8 (K): ----- 0.050 ----- -0.739 0.585 -0.355 RESID 9 (V): ----- 0.107 ----- -0.839 0.442 0.179 RESID 10 (A): ----- 0.098 ----- -1.266 0.542 0.413 RESID 11 (A): ----- -0.166 ----- 2.357 0.202 -0.312 RESID 15 (G): ----- ----- ----- 0.327 ----- 0.260 RESID 16 (A): ----- 0.268 ----- -0.161 0.321 -0.563 RESID 17 (I): ----- 0.050 ----- 0.448 -0.065 -0.135 RESID 18 (A): ----- -0.035 ----- 0.133 0.007 0.594 RESID 19 (E): ----- -0.096 ----- 0.487 -0.199 -0.062 RESID 20 (H): ----- -0.178 ----- 0.650 -1.813 0.319 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 18 Average Difference: 0.017 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 16 Average Difference: -0.257 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 0.588 ppm Count: 14 Average Difference: -0.077 +/- 0.605 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 15 Average Difference: 0.067 +/- 0.388 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.577 -0.542 RESID 2 (L): CA 57.741 57.741 55.070 2.671 RESID 2 (L): CB 42.554 42.554 42.083 0.471 RESID 3 (F): HA 4.389 4.389 4.222 0.167 RESID 3 (F): CA 60.216 60.216 60.187 0.029 RESID 3 (F): CB 38.250 38.250 38.347 -0.097 RESID 3 (F): H 8.090 8.090 8.594 -0.504 RESID 4 (G): CA 46.793 46.793 45.778 1.015 RESID 4 (G): H 8.070 8.070 7.845 0.225 RESID 5 (V): HA 3.804 3.804 4.156 -0.352 RESID 5 (V): CA 65.716 65.716 64.630 1.086 RESID 5 (V): CB 32.059 32.059 32.074 -0.015 RESID 5 (V): H 7.761 7.761 7.571 0.190 RESID 6 (L): HA 4.053 4.053 4.078 -0.025 RESID 6 (L): CA 54.653 54.653 57.652 -2.999 RESID 6 (L): CB 41.244 41.244 40.696 0.548 RESID 6 (L): H 7.942 7.942 8.863 -0.921 RESID 7 (A): HA 4.102 4.102 3.887 0.215 RESID 7 (A): CA 54.298 54.298 55.443 -1.145 RESID 7 (A): CB 18.412 18.412 18.051 0.361 RESID 7 (A): H 7.830 7.830 7.745 0.085 RESID 8 (K): HA 4.182 4.182 4.111 0.071 RESID 8 (K): CA 57.923 57.923 58.847 -0.924 RESID 8 (K): CB 32.826 32.826 32.128 0.698 RESID 8 (K): H 7.600 7.600 8.076 -0.476 RESID 9 (V): HA 3.991 3.991 3.881 0.110 RESID 9 (V): CA 64.403 64.403 65.305 -0.902 RESID 9 (V): CB 32.244 32.244 31.907 0.337 RESID 9 (V): H 7.620 7.620 7.525 0.095 RESID 10 (A): HA 4.220 4.220 4.218 0.002 RESID 10 (A): CA 53.200 53.200 54.395 -1.196 RESID 10 (A): CB 18.992 18.992 18.558 0.434 RESID 10 (A): H 8.085 8.085 8.135 -0.050 RESID 11 (A): HA 4.259 4.259 4.443 -0.184 RESID 11 (A): CA 54.466 54.466 51.984 2.482 RESID 11 (A): CB 19.532 19.532 19.466 0.066 RESID 11 (A): H 7.386 7.386 7.604 -0.218 RESID 15 (G): CA 46.582 46.582 46.090 0.492 RESID 15 (G): H 8.506 8.506 8.161 0.345 RESID 16 (A): HA 4.266 4.266 3.943 0.323 RESID 16 (A): CA 54.468 54.468 54.332 0.136 RESID 16 (A): CB 19.064 19.064 18.424 0.640 RESID 16 (A): H 7.936 7.936 8.440 -0.504 RESID 17 (I): HA 3.822 3.822 3.837 -0.015 RESID 17 (I): CA 64.801 64.801 64.542 0.259 RESID 17 (I): CB 37.562 37.562 37.563 -0.001 RESID 17 (I): H 7.934 7.934 8.005 -0.071 RESID 18 (A): HA 4.089 4.089 4.266 -0.177 RESID 18 (A): CA 55.146 55.146 54.324 0.822 RESID 18 (A): CB 18.347 18.347 18.469 -0.122 RESID 18 (A): H 8.147 8.147 7.645 0.502 RESID 19 (E): HA 4.048 4.048 4.108 -0.060 RESID 19 (E): CA 58.366 58.366 57.786 0.580 RESID 19 (E): CB 29.668 29.668 29.979 -0.311 RESID 19 (E): H 7.911 7.911 7.910 0.001 RESID 20 (H): HA 4.279 4.279 4.456 -0.177 RESID 20 (H): CA 57.953 57.953 57.944 0.009 RESID 20 (H): CB 28.968 28.968 30.633 -1.665 RESID 20 (H): H 7.811 7.811 7.691 0.120 N HA C CA CB H RESID 3 (F): ----- 0.167 ----- 0.029 -0.097 -0.504 RESID 4 (G): ----- ----- ----- 1.015 ----- 0.225 RESID 5 (V): ----- -0.352 ----- 1.086 -0.015 0.190 RESID 6 (L): ----- -0.025 ----- -2.999 0.548 -0.921 RESID 7 (A): ----- 0.215 ----- -1.145 0.361 0.085 RESID 8 (K): ----- 0.071 ----- -0.924 0.698 -0.476 RESID 9 (V): ----- 0.110 ----- -0.902 0.337 0.095 RESID 10 (A): ----- 0.002 ----- -1.196 0.434 -0.050 RESID 11 (A): ----- -0.184 ----- 2.482 0.066 -0.218 RESID 15 (G): ----- ----- ----- 0.492 ----- 0.345 RESID 16 (A): ----- 0.323 ----- 0.136 0.640 -0.504 RESID 17 (I): ----- -0.015 ----- 0.259 -0.001 -0.071 RESID 18 (A): ----- -0.177 ----- 0.822 -0.122 0.502 RESID 19 (E): ----- -0.060 ----- 0.580 -0.311 0.001 RESID 20 (H): ----- -0.177 ----- 0.009 -1.665 0.120 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 18 Average Difference: 0.026 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.375 ppm Count: 16 Average Difference: -0.151 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 0.582 ppm Count: 14 Average Difference: -0.096 +/- 0.596 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 15 Average Difference: 0.079 +/- 0.381 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.605 -0.570 RESID 2 (L): CA 57.741 57.741 55.028 2.713 RESID 2 (L): CB 42.554 42.554 42.288 0.266 RESID 3 (F): HA 4.389 4.389 4.213 0.176 RESID 3 (F): CA 60.216 60.216 60.111 0.105 RESID 3 (F): CB 38.250 38.250 38.342 -0.092 RESID 3 (F): H 8.090 8.090 8.580 -0.490 RESID 4 (G): CA 46.793 46.793 45.775 1.018 RESID 4 (G): H 8.070 8.070 8.097 -0.027 RESID 5 (V): HA 3.804 3.804 4.082 -0.278 RESID 5 (V): CA 65.716 65.716 64.073 1.643 RESID 5 (V): CB 32.059 32.059 31.956 0.103 RESID 5 (V): H 7.761 7.761 7.623 0.138 RESID 6 (L): HA 4.053 4.053 4.068 -0.015 RESID 6 (L): CA 54.653 54.653 57.663 -3.010 RESID 6 (L): CB 41.244 41.244 41.670 -0.426 RESID 6 (L): H 7.942 7.942 8.723 -0.781 RESID 7 (A): HA 4.102 4.102 3.997 0.105 RESID 7 (A): CA 54.298 54.298 54.978 -0.680 RESID 7 (A): CB 18.412 18.412 18.126 0.286 RESID 7 (A): H 7.830 7.830 7.642 0.188 RESID 8 (K): HA 4.182 4.182 4.092 0.090 RESID 8 (K): CA 57.923 57.923 59.092 -1.169 RESID 8 (K): CB 32.826 32.826 32.324 0.502 RESID 8 (K): H 7.600 7.600 7.716 -0.116 RESID 9 (V): HA 3.991 3.991 3.753 0.238 RESID 9 (V): CA 64.403 64.403 65.768 -1.365 RESID 9 (V): CB 32.244 32.244 31.436 0.808 RESID 9 (V): H 7.620 7.620 7.582 0.038 RESID 10 (A): HA 4.220 4.220 4.061 0.159 RESID 10 (A): CA 53.200 53.200 54.028 -0.828 RESID 10 (A): CB 18.992 18.992 18.295 0.697 RESID 10 (A): H 8.085 8.085 7.482 0.603 RESID 11 (A): HA 4.259 4.259 4.261 -0.002 RESID 11 (A): CA 54.466 54.466 52.799 1.667 RESID 11 (A): CB 19.532 19.532 19.270 0.262 RESID 11 (A): H 7.386 7.386 7.493 -0.107 RESID 15 (G): CA 46.582 46.582 45.268 1.314 RESID 15 (G): H 8.506 8.506 8.504 0.002 RESID 16 (A): HA 4.266 4.266 4.028 0.238 RESID 16 (A): CA 54.468 54.468 54.727 -0.259 RESID 16 (A): CB 19.064 19.064 18.860 0.204 RESID 16 (A): H 7.936 7.936 8.306 -0.370 RESID 17 (I): HA 3.822 3.822 3.707 0.115 RESID 17 (I): CA 64.801 64.801 64.229 0.572 RESID 17 (I): CB 37.562 37.562 37.586 -0.024 RESID 17 (I): H 7.934 7.934 8.166 -0.232 RESID 18 (A): HA 4.089 4.089 4.138 -0.049 RESID 18 (A): CA 55.146 55.146 55.018 0.128 RESID 18 (A): CB 18.347 18.347 18.091 0.256 RESID 18 (A): H 8.147 8.147 7.534 0.613 RESID 19 (E): HA 4.048 4.048 4.156 -0.108 RESID 19 (E): CA 58.366 58.366 58.454 -0.088 RESID 19 (E): CB 29.668 29.668 29.908 -0.240 RESID 19 (E): H 7.911 7.911 8.453 -0.542 RESID 20 (H): HA 4.279 4.279 4.544 -0.265 RESID 20 (H): CA 57.953 57.953 56.605 1.348 RESID 20 (H): CB 28.968 28.968 30.877 -1.909 RESID 20 (H): H 7.811 7.811 7.680 0.131 N HA C CA CB H RESID 3 (F): ----- 0.176 ----- 0.105 -0.092 -0.490 RESID 4 (G): ----- ----- ----- 1.018 ----- -0.027 RESID 5 (V): ----- -0.278 ----- 1.643 0.103 0.138 RESID 6 (L): ----- -0.015 ----- -3.010 -0.426 -0.781 RESID 7 (A): ----- 0.105 ----- -0.680 0.286 0.188 RESID 8 (K): ----- 0.090 ----- -1.169 0.502 -0.116 RESID 9 (V): ----- 0.238 ----- -1.365 0.808 0.038 RESID 10 (A): ----- 0.159 ----- -0.828 0.697 0.603 RESID 11 (A): ----- -0.002 ----- 1.667 0.262 -0.107 RESID 15 (G): ----- ----- ----- 1.314 ----- 0.002 RESID 16 (A): ----- 0.238 ----- -0.259 0.204 -0.370 RESID 17 (I): ----- 0.115 ----- 0.572 -0.024 -0.232 RESID 18 (A): ----- -0.049 ----- 0.128 0.256 0.613 RESID 19 (E): ----- -0.108 ----- -0.088 -0.240 -0.542 RESID 20 (H): ----- -0.265 ----- 1.348 -1.909 0.131 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 18 Average Difference: -0.009 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 16 Average Difference: -0.194 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 0.634 ppm Count: 14 Average Difference: -0.049 +/- 0.656 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 15 Average Difference: 0.063 +/- 0.388 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.583 -0.548 RESID 2 (L): CA 57.741 57.741 55.066 2.675 RESID 2 (L): CB 42.554 42.554 42.277 0.277 RESID 3 (F): HA 4.389 4.389 4.216 0.173 RESID 3 (F): CA 60.216 60.216 60.099 0.117 RESID 3 (F): CB 38.250 38.250 38.354 -0.104 RESID 3 (F): H 8.090 8.090 8.549 -0.459 RESID 4 (G): CA 46.793 46.793 45.875 0.918 RESID 4 (G): H 8.070 8.070 8.012 0.058 RESID 5 (V): HA 3.804 3.804 3.938 -0.134 RESID 5 (V): CA 65.716 65.716 64.750 0.966 RESID 5 (V): CB 32.059 32.059 32.241 -0.182 RESID 5 (V): H 7.761 7.761 7.674 0.087 RESID 6 (L): HA 4.053 4.053 4.297 -0.244 RESID 6 (L): CA 54.653 54.653 56.800 -2.147 RESID 6 (L): CB 41.244 41.244 42.490 -1.246 RESID 6 (L): H 7.942 7.942 8.264 -0.322 RESID 7 (A): HA 4.102 4.102 4.106 -0.004 RESID 7 (A): CA 54.298 54.298 54.850 -0.552 RESID 7 (A): CB 18.412 18.412 18.465 -0.053 RESID 7 (A): H 7.830 7.830 7.664 0.166 RESID 8 (K): HA 4.182 4.182 4.055 0.127 RESID 8 (K): CA 57.923 57.923 58.775 -0.852 RESID 8 (K): CB 32.826 32.826 31.607 1.219 RESID 8 (K): H 7.600 7.600 7.705 -0.105 RESID 9 (V): HA 3.991 3.991 3.814 0.177 RESID 9 (V): CA 64.403 64.403 65.886 -1.483 RESID 9 (V): CB 32.244 32.244 31.476 0.768 RESID 9 (V): H 7.620 7.620 7.342 0.278 RESID 10 (A): HA 4.220 4.220 4.055 0.165 RESID 10 (A): CA 53.200 53.200 54.262 -1.062 RESID 10 (A): CB 18.992 18.992 18.209 0.783 RESID 10 (A): H 8.085 8.085 7.746 0.339 RESID 11 (A): HA 4.259 4.259 4.274 -0.015 RESID 11 (A): CA 54.466 54.466 52.672 1.794 RESID 11 (A): CB 19.532 19.532 19.177 0.355 RESID 11 (A): H 7.386 7.386 7.485 -0.099 RESID 15 (G): CA 46.582 46.582 45.547 1.034 RESID 15 (G): H 8.506 8.506 8.529 -0.023 RESID 16 (A): HA 4.266 4.266 4.122 0.144 RESID 16 (A): CA 54.468 54.468 54.552 -0.084 RESID 16 (A): CB 19.064 19.064 18.526 0.538 RESID 16 (A): H 7.936 7.936 8.405 -0.469 RESID 17 (I): HA 3.822 3.822 3.776 0.046 RESID 17 (I): CA 64.801 64.801 64.513 0.288 RESID 17 (I): CB 37.562 37.562 37.550 0.012 RESID 17 (I): H 7.934 7.934 7.966 -0.032 RESID 18 (A): HA 4.089 4.089 4.121 -0.032 RESID 18 (A): CA 55.146 55.146 54.902 0.244 RESID 18 (A): CB 18.347 18.347 18.182 0.165 RESID 18 (A): H 8.147 8.147 7.593 0.554 RESID 19 (E): HA 4.048 4.048 4.128 -0.080 RESID 19 (E): CA 58.366 58.366 58.549 -0.183 RESID 19 (E): CB 29.668 29.668 29.938 -0.270 RESID 19 (E): H 7.911 7.911 8.142 -0.231 RESID 20 (H): HA 4.279 4.279 4.583 -0.304 RESID 20 (H): CA 57.953 57.953 56.617 1.335 RESID 20 (H): CB 28.968 28.968 30.864 -1.896 RESID 20 (H): H 7.811 7.811 7.766 0.045 N HA C CA CB H RESID 3 (F): ----- 0.173 ----- 0.117 -0.104 -0.459 RESID 4 (G): ----- ----- ----- 0.918 ----- 0.058 RESID 5 (V): ----- -0.134 ----- 0.966 -0.182 0.087 RESID 6 (L): ----- -0.244 ----- -2.147 -1.246 -0.322 RESID 7 (A): ----- -0.004 ----- -0.552 -0.053 0.166 RESID 8 (K): ----- 0.127 ----- -0.852 1.219 -0.105 RESID 9 (V): ----- 0.177 ----- -1.483 0.768 0.278 RESID 10 (A): ----- 0.165 ----- -1.062 0.783 0.339 RESID 11 (A): ----- -0.015 ----- 1.794 0.355 -0.099 RESID 15 (G): ----- ----- ----- 1.034 ----- -0.023 RESID 16 (A): ----- 0.144 ----- -0.084 0.538 -0.469 RESID 17 (I): ----- 0.046 ----- 0.288 0.012 -0.032 RESID 18 (A): ----- -0.032 ----- 0.244 0.165 0.554 RESID 19 (E): ----- -0.080 ----- -0.183 -0.270 -0.231 RESID 20 (H): ----- -0.304 ----- 1.335 -1.896 0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 18 Average Difference: 0.019 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 16 Average Difference: -0.188 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 0.778 ppm Count: 14 Average Difference: -0.026 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.277 ppm Count: 15 Average Difference: 0.014 +/- 0.286 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.660 -0.625 RESID 2 (L): CA 57.741 57.741 53.501 4.240 RESID 2 (L): CB 42.554 42.554 41.682 0.872 RESID 3 (F): HA 4.389 4.389 4.217 0.172 RESID 3 (F): CA 60.216 60.216 60.429 -0.213 RESID 3 (F): CB 38.250 38.250 38.267 -0.017 RESID 3 (F): H 8.090 8.090 8.642 -0.552 RESID 4 (G): CA 46.793 46.793 45.585 1.208 RESID 4 (G): H 8.070 8.070 8.027 0.043 RESID 5 (V): HA 3.804 3.804 4.036 -0.232 RESID 5 (V): CA 65.716 65.716 64.466 1.250 RESID 5 (V): CB 32.059 32.059 32.180 -0.121 RESID 5 (V): H 7.761 7.761 7.662 0.099 RESID 6 (L): HA 4.053 4.053 4.018 0.035 RESID 6 (L): CA 54.653 54.653 58.051 -3.398 RESID 6 (L): CB 41.244 41.244 41.884 -0.640 RESID 6 (L): H 7.942 7.942 8.513 -0.571 RESID 7 (A): HA 4.102 4.102 4.009 0.093 RESID 7 (A): CA 54.298 54.298 55.049 -0.751 RESID 7 (A): CB 18.412 18.412 18.138 0.274 RESID 7 (A): H 7.830 7.830 7.909 -0.079 RESID 8 (K): HA 4.182 4.182 4.169 0.013 RESID 8 (K): CA 57.923 57.923 58.939 -1.016 RESID 8 (K): CB 32.826 32.826 32.355 0.471 RESID 8 (K): H 7.600 7.600 7.501 0.099 RESID 9 (V): HA 3.991 3.991 3.772 0.219 RESID 9 (V): CA 64.403 64.403 65.286 -0.883 RESID 9 (V): CB 32.244 32.244 30.706 1.538 RESID 9 (V): H 7.620 7.620 7.496 0.124 RESID 10 (A): HA 4.220 4.220 4.123 0.097 RESID 10 (A): CA 53.200 53.200 53.799 -0.599 RESID 10 (A): CB 18.992 18.992 18.453 0.539 RESID 10 (A): H 8.085 8.085 7.408 0.677 RESID 11 (A): HA 4.259 4.259 4.273 -0.014 RESID 11 (A): CA 54.466 54.466 52.612 1.854 RESID 11 (A): CB 19.532 19.532 19.195 0.337 RESID 11 (A): H 7.386 7.386 7.523 -0.137 RESID 15 (G): CA 46.582 46.582 45.429 1.153 RESID 15 (G): H 8.506 8.506 8.514 -0.008 RESID 16 (A): HA 4.266 4.266 4.006 0.260 RESID 16 (A): CA 54.468 54.468 54.442 0.026 RESID 16 (A): CB 19.064 19.064 18.830 0.234 RESID 16 (A): H 7.936 7.936 8.280 -0.344 RESID 17 (I): HA 3.822 3.822 3.751 0.071 RESID 17 (I): CA 64.801 64.801 64.315 0.486 RESID 17 (I): CB 37.562 37.562 37.454 0.108 RESID 17 (I): H 7.934 7.934 8.116 -0.182 RESID 18 (A): HA 4.089 4.089 4.201 -0.112 RESID 18 (A): CA 55.146 55.146 54.645 0.501 RESID 18 (A): CB 18.347 18.347 18.193 0.154 RESID 18 (A): H 8.147 8.147 7.480 0.667 RESID 19 (E): HA 4.048 4.048 4.095 -0.047 RESID 19 (E): CA 58.366 58.366 58.162 0.204 RESID 19 (E): CB 29.668 29.668 30.006 -0.338 RESID 19 (E): H 7.911 7.911 8.102 -0.191 RESID 20 (H): HA 4.279 4.279 4.560 -0.281 RESID 20 (H): CA 57.953 57.953 57.991 -0.038 RESID 20 (H): CB 28.968 28.968 31.402 -2.434 RESID 20 (H): H 7.811 7.811 7.624 0.187 N HA C CA CB H RESID 3 (F): ----- 0.172 ----- -0.213 -0.017 -0.552 RESID 4 (G): ----- ----- ----- 1.208 ----- 0.043 RESID 5 (V): ----- -0.232 ----- 1.250 -0.121 0.099 RESID 6 (L): ----- 0.035 ----- -3.398 -0.640 -0.571 RESID 7 (A): ----- 0.093 ----- -0.751 0.274 -0.079 RESID 8 (K): ----- 0.013 ----- -1.016 0.471 0.099 RESID 9 (V): ----- 0.219 ----- -0.883 1.538 0.124 RESID 10 (A): ----- 0.097 ----- -0.599 0.539 0.677 RESID 11 (A): ----- -0.014 ----- 1.854 0.337 -0.137 RESID 15 (G): ----- ----- ----- 1.153 ----- -0.008 RESID 16 (A): ----- 0.260 ----- 0.026 0.234 -0.344 RESID 17 (I): ----- 0.071 ----- 0.486 0.108 -0.182 RESID 18 (A): ----- -0.112 ----- 0.501 0.154 0.667 RESID 19 (E): ----- -0.047 ----- 0.204 -0.338 -0.191 RESID 20 (H): ----- -0.281 ----- -0.038 -2.434 0.187 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 18 Average Difference: 0.005 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 16 Average Difference: -0.252 +/- 1.625 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 14 Average Difference: -0.070 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 15 Average Difference: 0.011 +/- 0.360 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.654 -0.619 RESID 2 (L): CA 57.741 57.741 55.311 2.430 RESID 2 (L): CB 42.554 42.554 42.481 0.073 RESID 3 (F): HA 4.389 4.389 4.216 0.173 RESID 3 (F): CA 60.216 60.216 60.092 0.124 RESID 3 (F): CB 38.250 38.250 38.349 -0.099 RESID 3 (F): H 8.090 8.090 8.540 -0.450 RESID 4 (G): CA 46.793 46.793 45.834 0.959 RESID 4 (G): H 8.070 8.070 8.139 -0.069 RESID 5 (V): HA 3.804 3.804 4.068 -0.264 RESID 5 (V): CA 65.716 65.716 63.206 2.510 RESID 5 (V): CB 32.059 32.059 31.787 0.272 RESID 5 (V): H 7.761 7.761 7.732 0.029 RESID 6 (L): HA 4.053 4.053 4.262 -0.209 RESID 6 (L): CA 54.653 54.653 57.071 -2.417 RESID 6 (L): CB 41.244 41.244 42.310 -1.066 RESID 6 (L): H 7.942 7.942 8.299 -0.357 RESID 7 (A): HA 4.102 4.102 4.157 -0.055 RESID 7 (A): CA 54.298 54.298 54.731 -0.433 RESID 7 (A): CB 18.412 18.412 18.603 -0.191 RESID 7 (A): H 7.830 7.830 7.646 0.184 RESID 8 (K): HA 4.182 4.182 4.076 0.106 RESID 8 (K): CA 57.923 57.923 58.896 -0.973 RESID 8 (K): CB 32.826 32.826 31.682 1.144 RESID 8 (K): H 7.600 7.600 7.657 -0.057 RESID 9 (V): HA 3.991 3.991 3.820 0.171 RESID 9 (V): CA 64.403 64.403 65.161 -0.758 RESID 9 (V): CB 32.244 32.244 30.805 1.439 RESID 9 (V): H 7.620 7.620 7.381 0.239 RESID 10 (A): HA 4.220 4.220 4.054 0.166 RESID 10 (A): CA 53.200 53.200 54.236 -1.036 RESID 10 (A): CB 18.992 18.992 18.213 0.779 RESID 10 (A): H 8.085 8.085 7.593 0.492 RESID 11 (A): HA 4.259 4.259 4.276 -0.017 RESID 11 (A): CA 54.466 54.466 52.703 1.763 RESID 11 (A): CB 19.532 19.532 19.169 0.363 RESID 11 (A): H 7.386 7.386 7.578 -0.192 RESID 15 (G): CA 46.582 46.582 46.553 0.029 RESID 15 (G): H 8.506 8.506 8.240 0.266 RESID 16 (A): HA 4.266 4.266 4.083 0.183 RESID 16 (A): CA 54.468 54.468 54.289 0.179 RESID 16 (A): CB 19.064 19.064 18.640 0.424 RESID 16 (A): H 7.936 7.936 8.486 -0.550 RESID 17 (I): HA 3.822 3.822 3.789 0.033 RESID 17 (I): CA 64.801 64.801 64.225 0.576 RESID 17 (I): CB 37.562 37.562 37.539 0.023 RESID 17 (I): H 7.934 7.934 7.988 -0.054 RESID 18 (A): HA 4.089 4.089 4.184 -0.095 RESID 18 (A): CA 55.146 55.146 54.978 0.168 RESID 18 (A): CB 18.347 18.347 17.940 0.407 RESID 18 (A): H 8.147 8.147 7.850 0.297 RESID 19 (E): HA 4.048 4.048 4.165 -0.117 RESID 19 (E): CA 58.366 58.366 58.159 0.207 RESID 19 (E): CB 29.668 29.668 29.729 -0.061 RESID 19 (E): H 7.911 7.911 7.906 0.005 RESID 20 (H): HA 4.279 4.279 4.330 -0.051 RESID 20 (H): CA 57.953 57.953 57.885 0.068 RESID 20 (H): CB 28.968 28.968 30.688 -1.720 RESID 20 (H): H 7.811 7.811 7.790 0.021 N HA C CA CB H RESID 3 (F): ----- 0.173 ----- 0.124 -0.099 -0.450 RESID 4 (G): ----- ----- ----- 0.959 ----- -0.069 RESID 5 (V): ----- -0.264 ----- 2.510 0.272 0.029 RESID 6 (L): ----- -0.209 ----- -2.417 -1.066 -0.357 RESID 7 (A): ----- -0.055 ----- -0.433 -0.191 0.184 RESID 8 (K): ----- 0.106 ----- -0.973 1.144 -0.057 RESID 9 (V): ----- 0.171 ----- -0.758 1.439 0.239 RESID 10 (A): ----- 0.166 ----- -1.036 0.779 0.492 RESID 11 (A): ----- -0.017 ----- 1.763 0.363 -0.192 RESID 15 (G): ----- ----- ----- 0.029 ----- 0.266 RESID 16 (A): ----- 0.183 ----- 0.179 0.424 -0.550 RESID 17 (I): ----- 0.033 ----- 0.576 0.023 -0.054 RESID 18 (A): ----- -0.095 ----- 0.168 0.407 0.297 RESID 19 (E): ----- -0.117 ----- 0.207 -0.061 0.005 RESID 20 (H): ----- -0.051 ----- 0.068 -1.720 0.021 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 18 Average Difference: 0.012 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 16 Average Difference: -0.212 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 14 Average Difference: -0.128 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.280 ppm Count: 15 Average Difference: 0.013 +/- 0.289 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.588 -0.553 RESID 2 (L): CA 57.741 57.741 55.308 2.433 RESID 2 (L): CB 42.554 42.554 42.394 0.160 RESID 3 (F): HA 4.389 4.389 4.208 0.181 RESID 3 (F): CA 60.216 60.216 60.125 0.091 RESID 3 (F): CB 38.250 38.250 38.341 -0.091 RESID 3 (F): H 8.090 8.090 8.547 -0.457 RESID 4 (G): CA 46.793 46.793 45.867 0.926 RESID 4 (G): H 8.070 8.070 8.032 0.038 RESID 5 (V): HA 3.804 3.804 3.945 -0.141 RESID 5 (V): CA 65.716 65.716 64.792 0.924 RESID 5 (V): CB 32.059 32.059 32.245 -0.186 RESID 5 (V): H 7.761 7.761 7.647 0.114 RESID 6 (L): HA 4.053 4.053 4.237 -0.184 RESID 6 (L): CA 54.653 54.653 56.745 -2.092 RESID 6 (L): CB 41.244 41.244 42.240 -0.996 RESID 6 (L): H 7.942 7.942 8.382 -0.440 RESID 7 (A): HA 4.102 4.102 4.168 -0.066 RESID 7 (A): CA 54.298 54.298 54.744 -0.446 RESID 7 (A): CB 18.412 18.412 18.593 -0.181 RESID 7 (A): H 7.830 7.830 7.600 0.230 RESID 8 (K): HA 4.182 4.182 4.074 0.108 RESID 8 (K): CA 57.923 57.923 58.850 -0.927 RESID 8 (K): CB 32.826 32.826 31.666 1.159 RESID 8 (K): H 7.600 7.600 7.645 -0.045 RESID 9 (V): HA 3.991 3.991 3.689 0.302 RESID 9 (V): CA 64.403 64.403 65.001 -0.598 RESID 9 (V): CB 32.244 32.244 30.749 1.495 RESID 9 (V): H 7.620 7.620 7.395 0.225 RESID 10 (A): HA 4.220 4.220 4.249 -0.029 RESID 10 (A): CA 53.200 53.200 54.005 -0.805 RESID 10 (A): CB 18.992 18.992 18.307 0.685 RESID 10 (A): H 8.085 8.085 7.725 0.360 RESID 11 (A): HA 4.259 4.259 4.186 0.073 RESID 11 (A): CA 54.466 54.466 52.325 2.141 RESID 11 (A): CB 19.532 19.532 18.954 0.578 RESID 11 (A): H 7.386 7.386 7.725 -0.339 RESID 15 (G): CA 46.582 46.582 46.003 0.579 RESID 15 (G): H 8.506 8.506 8.421 0.085 RESID 16 (A): HA 4.266 4.266 4.081 0.185 RESID 16 (A): CA 54.468 54.468 54.514 -0.046 RESID 16 (A): CB 19.064 19.064 18.677 0.386 RESID 16 (A): H 7.936 7.936 8.299 -0.363 RESID 17 (I): HA 3.822 3.822 3.398 0.424 RESID 17 (I): CA 64.801 64.801 63.771 1.030 RESID 17 (I): CB 37.562 37.562 37.565 -0.003 RESID 17 (I): H 7.934 7.934 8.035 -0.101 RESID 18 (A): HA 4.089 4.089 4.251 -0.162 RESID 18 (A): CA 55.146 55.146 54.866 0.280 RESID 18 (A): CB 18.347 18.347 18.143 0.204 RESID 18 (A): H 8.147 8.147 7.535 0.612 RESID 19 (E): HA 4.048 4.048 4.194 -0.146 RESID 19 (E): CA 58.366 58.366 58.387 -0.021 RESID 19 (E): CB 29.668 29.668 29.759 -0.091 RESID 19 (E): H 7.911 7.911 7.999 -0.088 RESID 20 (H): HA 4.279 4.279 4.372 -0.093 RESID 20 (H): CA 57.953 57.953 56.232 1.721 RESID 20 (H): CB 28.968 28.968 30.466 -1.498 RESID 20 (H): H 7.811 7.811 7.596 0.215 N HA C CA CB H RESID 3 (F): ----- 0.181 ----- 0.091 -0.091 -0.457 RESID 4 (G): ----- ----- ----- 0.926 ----- 0.038 RESID 5 (V): ----- -0.141 ----- 0.924 -0.186 0.114 RESID 6 (L): ----- -0.184 ----- -2.092 -0.996 -0.440 RESID 7 (A): ----- -0.066 ----- -0.446 -0.181 0.230 RESID 8 (K): ----- 0.108 ----- -0.927 1.159 -0.045 RESID 9 (V): ----- 0.302 ----- -0.598 1.495 0.225 RESID 10 (A): ----- -0.029 ----- -0.805 0.685 0.360 RESID 11 (A): ----- 0.073 ----- 2.141 0.578 -0.339 RESID 15 (G): ----- ----- ----- 0.579 ----- 0.085 RESID 16 (A): ----- 0.185 ----- -0.046 0.386 -0.363 RESID 17 (I): ----- 0.424 ----- 1.030 -0.003 -0.101 RESID 18 (A): ----- -0.162 ----- 0.280 0.204 0.612 RESID 19 (E): ----- -0.146 ----- -0.021 -0.091 -0.088 RESID 20 (H): ----- -0.093 ----- 1.721 -1.498 0.215 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 18 Average Difference: -0.011 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 16 Average Difference: -0.324 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 0.752 ppm Count: 14 Average Difference: -0.116 +/- 0.771 ppm DATA CS_STAT_INFO HN RMS: 0.299 ppm Count: 15 Average Difference: -0.003 +/- 0.310 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.690 -0.655 RESID 2 (L): CA 57.741 57.741 55.311 2.430 RESID 2 (L): CB 42.554 42.554 42.457 0.097 RESID 3 (F): HA 4.389 4.389 4.208 0.181 RESID 3 (F): CA 60.216 60.216 59.940 0.276 RESID 3 (F): CB 38.250 38.250 38.367 -0.117 RESID 3 (F): H 8.090 8.090 8.534 -0.444 RESID 4 (G): CA 46.793 46.793 45.596 1.197 RESID 4 (G): H 8.070 8.070 8.108 -0.038 RESID 5 (V): HA 3.804 3.804 4.079 -0.275 RESID 5 (V): CA 65.716 65.716 64.544 1.172 RESID 5 (V): CB 32.059 32.059 32.038 0.021 RESID 5 (V): H 7.761 7.761 7.557 0.204 RESID 6 (L): HA 4.053 4.053 3.968 0.085 RESID 6 (L): CA 54.653 54.653 57.637 -2.984 RESID 6 (L): CB 41.244 41.244 40.766 0.478 RESID 6 (L): H 7.942 7.942 8.528 -0.586 RESID 7 (A): HA 4.102 4.102 4.009 0.093 RESID 7 (A): CA 54.298 54.298 54.871 -0.573 RESID 7 (A): CB 18.412 18.412 18.300 0.112 RESID 7 (A): H 7.830 7.830 7.876 -0.046 RESID 8 (K): HA 4.182 4.182 4.022 0.160 RESID 8 (K): CA 57.923 57.923 59.035 -1.113 RESID 8 (K): CB 32.826 32.826 32.235 0.591 RESID 8 (K): H 7.600 7.600 7.473 0.127 RESID 9 (V): HA 3.991 3.991 3.568 0.423 RESID 9 (V): CA 64.403 64.403 64.647 -0.244 RESID 9 (V): CB 32.244 32.244 31.781 0.463 RESID 9 (V): H 7.620 7.620 7.421 0.199 RESID 10 (A): HA 4.220 4.220 4.177 0.043 RESID 10 (A): CA 53.200 53.200 53.461 -0.261 RESID 10 (A): CB 18.992 18.992 18.987 0.005 RESID 10 (A): H 8.085 8.085 7.502 0.583 RESID 11 (A): HA 4.259 4.259 4.474 -0.215 RESID 11 (A): CA 54.466 54.466 51.763 2.703 RESID 11 (A): CB 19.532 19.532 19.506 0.026 RESID 11 (A): H 7.386 7.386 7.414 -0.028 RESID 15 (G): CA 46.582 46.582 45.696 0.886 RESID 15 (G): H 8.506 8.506 8.431 0.075 RESID 16 (A): HA 4.266 4.266 4.176 0.090 RESID 16 (A): CA 54.468 54.468 54.579 -0.111 RESID 16 (A): CB 19.064 19.064 18.698 0.366 RESID 16 (A): H 7.936 7.936 8.418 -0.482 RESID 17 (I): HA 3.822 3.822 3.782 0.040 RESID 17 (I): CA 64.801 64.801 64.212 0.589 RESID 17 (I): CB 37.562 37.562 37.600 -0.038 RESID 17 (I): H 7.934 7.934 8.163 -0.229 RESID 18 (A): HA 4.089 4.089 4.181 -0.092 RESID 18 (A): CA 55.146 55.146 54.937 0.209 RESID 18 (A): CB 18.347 18.347 18.195 0.152 RESID 18 (A): H 8.147 8.147 7.620 0.527 RESID 19 (E): HA 4.048 4.048 4.051 -0.003 RESID 19 (E): CA 58.366 58.366 58.637 -0.271 RESID 19 (E): CB 29.668 29.668 29.721 -0.053 RESID 19 (E): H 7.911 7.911 8.024 -0.113 RESID 20 (H): HA 4.279 4.279 4.350 -0.071 RESID 20 (H): CA 57.953 57.953 58.214 -0.261 RESID 20 (H): CB 28.968 28.968 30.464 -1.496 RESID 20 (H): H 7.811 7.811 7.608 0.203 N HA C CA CB H RESID 3 (F): ----- 0.181 ----- 0.276 -0.117 -0.444 RESID 4 (G): ----- ----- ----- 1.197 ----- -0.038 RESID 5 (V): ----- -0.275 ----- 1.172 0.021 0.204 RESID 6 (L): ----- 0.085 ----- -2.984 0.478 -0.586 RESID 7 (A): ----- 0.093 ----- -0.573 0.112 -0.046 RESID 8 (K): ----- 0.160 ----- -1.113 0.591 0.127 RESID 9 (V): ----- 0.423 ----- -0.244 0.463 0.199 RESID 10 (A): ----- 0.043 ----- -0.261 0.005 0.583 RESID 11 (A): ----- -0.215 ----- 2.703 0.026 -0.028 RESID 15 (G): ----- ----- ----- 0.886 ----- 0.075 RESID 16 (A): ----- 0.090 ----- -0.111 0.366 -0.482 RESID 17 (I): ----- 0.040 ----- 0.589 -0.038 -0.229 RESID 18 (A): ----- -0.092 ----- 0.209 0.152 0.527 RESID 19 (E): ----- -0.003 ----- -0.271 -0.053 -0.113 RESID 20 (H): ----- -0.071 ----- -0.261 -1.496 0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 18 Average Difference: 0.001 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 16 Average Difference: -0.228 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 0.480 ppm Count: 14 Average Difference: -0.043 +/- 0.496 ppm DATA CS_STAT_INFO HN RMS: 0.327 ppm Count: 15 Average Difference: 0.003 +/- 0.339 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.494 -0.459 RESID 2 (L): CA 57.741 57.741 55.488 2.253 RESID 2 (L): CB 42.554 42.554 42.165 0.389 RESID 3 (F): HA 4.389 4.389 4.274 0.115 RESID 3 (F): CA 60.216 60.216 58.861 1.355 RESID 3 (F): CB 38.250 38.250 37.435 0.815 RESID 3 (F): H 8.090 8.090 7.690 0.400 RESID 4 (G): CA 46.793 46.793 45.678 1.115 RESID 4 (G): H 8.070 8.070 8.034 0.036 RESID 5 (V): HA 3.804 3.804 3.954 -0.150 RESID 5 (V): CA 65.716 65.716 64.544 1.171 RESID 5 (V): CB 32.059 32.059 32.156 -0.097 RESID 5 (V): H 7.761 7.761 7.711 0.050 RESID 6 (L): HA 4.053 4.053 4.312 -0.259 RESID 6 (L): CA 54.653 54.653 56.384 -1.731 RESID 6 (L): CB 41.244 41.244 42.527 -1.283 RESID 6 (L): H 7.942 7.942 8.180 -0.238 RESID 7 (A): HA 4.102 4.102 4.296 -0.194 RESID 7 (A): CA 54.298 54.298 54.484 -0.186 RESID 7 (A): CB 18.412 18.412 18.907 -0.495 RESID 7 (A): H 7.830 7.830 7.746 0.084 RESID 8 (K): HA 4.182 4.182 4.108 0.074 RESID 8 (K): CA 57.923 57.923 59.081 -1.158 RESID 8 (K): CB 32.826 32.826 31.875 0.951 RESID 8 (K): H 7.600 7.600 7.634 -0.034 RESID 9 (V): HA 3.991 3.991 3.822 0.169 RESID 9 (V): CA 64.403 64.403 64.800 -0.397 RESID 9 (V): CB 32.244 32.244 30.727 1.517 RESID 9 (V): H 7.620 7.620 8.014 -0.394 RESID 10 (A): HA 4.220 4.220 4.243 -0.023 RESID 10 (A): CA 53.200 53.200 53.458 -0.258 RESID 10 (A): CB 18.992 18.992 18.782 0.210 RESID 10 (A): H 8.085 8.085 7.744 0.341 RESID 11 (A): HA 4.259 4.259 4.394 -0.135 RESID 11 (A): CA 54.466 54.466 52.237 2.229 RESID 11 (A): CB 19.532 19.532 19.337 0.195 RESID 11 (A): H 7.386 7.386 7.534 -0.148 RESID 15 (G): CA 46.582 46.582 46.713 -0.131 RESID 15 (G): H 8.506 8.506 8.499 0.007 RESID 16 (A): HA 4.266 4.266 4.099 0.167 RESID 16 (A): CA 54.468 54.468 54.895 -0.427 RESID 16 (A): CB 19.064 19.064 18.709 0.355 RESID 16 (A): H 7.936 7.936 8.201 -0.265 RESID 17 (I): HA 3.822 3.822 3.593 0.229 RESID 17 (I): CA 64.801 64.801 64.207 0.594 RESID 17 (I): CB 37.562 37.562 37.628 -0.066 RESID 17 (I): H 7.934 7.934 7.909 0.025 RESID 18 (A): HA 4.089 4.089 4.134 -0.045 RESID 18 (A): CA 55.146 55.146 55.003 0.143 RESID 18 (A): CB 18.347 18.347 18.194 0.153 RESID 18 (A): H 8.147 8.147 7.849 0.298 RESID 19 (E): HA 4.048 4.048 4.147 -0.099 RESID 19 (E): CA 58.366 58.366 58.112 0.254 RESID 19 (E): CB 29.668 29.668 30.069 -0.401 RESID 19 (E): H 7.911 7.911 8.112 -0.201 RESID 20 (H): HA 4.279 4.279 4.528 -0.249 RESID 20 (H): CA 57.953 57.953 56.990 0.963 RESID 20 (H): CB 28.968 28.968 31.477 -2.509 RESID 20 (H): H 7.811 7.811 7.929 -0.118 N HA C CA CB H RESID 3 (F): ----- 0.115 ----- 1.355 0.815 0.400 RESID 4 (G): ----- ----- ----- 1.115 ----- 0.036 RESID 5 (V): ----- -0.150 ----- 1.171 -0.097 0.050 RESID 6 (L): ----- -0.259 ----- -1.731 -1.283 -0.238 RESID 7 (A): ----- -0.194 ----- -0.186 -0.495 0.084 RESID 8 (K): ----- 0.074 ----- -1.158 0.951 -0.034 RESID 9 (V): ----- 0.169 ----- -0.397 1.517 -0.394 RESID 10 (A): ----- -0.023 ----- -0.258 0.210 0.341 RESID 11 (A): ----- -0.135 ----- 2.229 0.195 -0.148 RESID 15 (G): ----- ----- ----- -0.131 ----- 0.007 RESID 16 (A): ----- 0.167 ----- -0.427 0.355 -0.265 RESID 17 (I): ----- 0.229 ----- 0.594 -0.066 0.025 RESID 18 (A): ----- -0.045 ----- 0.143 0.153 0.298 RESID 19 (E): ----- -0.099 ----- 0.254 -0.401 -0.201 RESID 20 (H): ----- -0.249 ----- 0.963 -2.509 -0.118 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 18 Average Difference: 0.011 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 16 Average Difference: -0.362 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 14 Average Difference: 0.019 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.222 ppm Count: 15 Average Difference: 0.010 +/- 0.229 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.573 -0.538 RESID 2 (L): CA 57.741 57.741 55.474 2.267 RESID 2 (L): CB 42.554 42.554 42.132 0.422 RESID 3 (F): HA 4.389 4.389 4.282 0.107 RESID 3 (F): CA 60.216 60.216 58.808 1.408 RESID 3 (F): CB 38.250 38.250 37.483 0.768 RESID 3 (F): H 8.090 8.090 7.713 0.377 RESID 4 (G): CA 46.793 46.793 45.551 1.242 RESID 4 (G): H 8.070 8.070 8.016 0.054 RESID 5 (V): HA 3.804 3.804 3.889 -0.085 RESID 5 (V): CA 65.716 65.716 65.517 0.199 RESID 5 (V): CB 32.059 32.059 32.188 -0.129 RESID 5 (V): H 7.761 7.761 7.645 0.116 RESID 6 (L): HA 4.053 4.053 4.136 -0.083 RESID 6 (L): CA 54.653 54.653 57.015 -2.362 RESID 6 (L): CB 41.244 41.244 40.993 0.251 RESID 6 (L): H 7.942 7.942 8.167 -0.225 RESID 7 (A): HA 4.102 4.102 4.124 -0.022 RESID 7 (A): CA 54.298 54.298 54.884 -0.586 RESID 7 (A): CB 18.412 18.412 18.400 0.012 RESID 7 (A): H 7.830 7.830 7.726 0.104 RESID 8 (K): HA 4.182 4.182 4.113 0.069 RESID 8 (K): CA 57.923 57.923 58.877 -0.954 RESID 8 (K): CB 32.826 32.826 32.307 0.519 RESID 8 (K): H 7.600 7.600 7.634 -0.034 RESID 9 (V): HA 3.991 3.991 3.814 0.176 RESID 9 (V): CA 64.403 64.403 65.579 -1.176 RESID 9 (V): CB 32.244 32.244 31.472 0.772 RESID 9 (V): H 7.620 7.620 7.541 0.079 RESID 10 (A): HA 4.220 4.220 4.251 -0.031 RESID 10 (A): CA 53.200 53.200 54.203 -1.002 RESID 10 (A): CB 18.992 18.992 18.626 0.366 RESID 10 (A): H 8.085 8.085 7.659 0.426 RESID 11 (A): HA 4.259 4.259 4.413 -0.154 RESID 11 (A): CA 54.466 54.466 52.374 2.092 RESID 11 (A): CB 19.532 19.532 18.955 0.577 RESID 11 (A): H 7.386 7.386 7.461 -0.075 RESID 15 (G): CA 46.582 46.582 46.051 0.531 RESID 15 (G): H 8.506 8.506 8.302 0.204 RESID 16 (A): HA 4.266 4.266 4.094 0.172 RESID 16 (A): CA 54.468 54.468 54.853 -0.385 RESID 16 (A): CB 19.064 19.064 18.474 0.590 RESID 16 (A): H 7.936 7.936 8.451 -0.515 RESID 17 (I): HA 3.822 3.822 3.874 -0.052 RESID 17 (I): CA 64.801 64.801 64.353 0.448 RESID 17 (I): CB 37.562 37.562 37.605 -0.043 RESID 17 (I): H 7.934 7.934 7.939 -0.005 RESID 18 (A): HA 4.089 4.089 4.187 -0.098 RESID 18 (A): CA 55.146 55.146 54.941 0.205 RESID 18 (A): CB 18.347 18.347 18.331 0.016 RESID 18 (A): H 8.147 8.147 7.746 0.401 RESID 19 (E): HA 4.048 4.048 4.189 -0.141 RESID 19 (E): CA 58.366 58.366 57.450 0.916 RESID 19 (E): CB 29.668 29.668 29.805 -0.137 RESID 19 (E): H 7.911 7.911 8.015 -0.104 RESID 20 (H): HA 4.279 4.279 4.360 -0.081 RESID 20 (H): CA 57.953 57.953 58.038 -0.085 RESID 20 (H): CB 28.968 28.968 30.922 -1.954 RESID 20 (H): H 7.811 7.811 7.714 0.097 N HA C CA CB H RESID 3 (F): ----- 0.107 ----- 1.408 0.768 0.377 RESID 4 (G): ----- ----- ----- 1.242 ----- 0.054 RESID 5 (V): ----- -0.085 ----- 0.199 -0.129 0.116 RESID 6 (L): ----- -0.083 ----- -2.362 0.251 -0.225 RESID 7 (A): ----- -0.022 ----- -0.586 0.012 0.104 RESID 8 (K): ----- 0.069 ----- -0.954 0.519 -0.034 RESID 9 (V): ----- 0.176 ----- -1.176 0.772 0.079 RESID 10 (A): ----- -0.031 ----- -1.002 0.366 0.426 RESID 11 (A): ----- -0.154 ----- 2.092 0.577 -0.075 RESID 15 (G): ----- ----- ----- 0.531 ----- 0.204 RESID 16 (A): ----- 0.172 ----- -0.385 0.590 -0.515 RESID 17 (I): ----- -0.052 ----- 0.448 -0.043 -0.005 RESID 18 (A): ----- -0.098 ----- 0.205 0.016 0.401 RESID 19 (E): ----- -0.141 ----- 0.916 -0.137 -0.104 RESID 20 (H): ----- -0.081 ----- -0.085 -1.954 0.097 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 18 Average Difference: 0.032 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 16 Average Difference: -0.172 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 0.674 ppm Count: 14 Average Difference: -0.145 +/- 0.684 ppm DATA CS_STAT_INFO HN RMS: 0.245 ppm Count: 15 Average Difference: -0.060 +/- 0.246 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.035 4.035 4.706 -0.671 RESID 2 (L): CA 57.741 57.741 55.309 2.432 RESID 2 (L): CB 42.554 42.554 42.473 0.081 RESID 3 (F): HA 4.389 4.389 4.218 0.171 RESID 3 (F): CA 60.216 60.216 59.924 0.292 RESID 3 (F): CB 38.250 38.250 38.382 -0.132 RESID 3 (F): H 8.090 8.090 8.543 -0.453 RESID 4 (G): CA 46.793 46.793 45.521 1.272 RESID 4 (G): H 8.070 8.070 8.114 -0.044 RESID 5 (V): HA 3.804 3.804 3.918 -0.114 RESID 5 (V): CA 65.716 65.716 64.611 1.105 RESID 5 (V): CB 32.059 32.059 32.204 -0.145 RESID 5 (V): H 7.761 7.761 7.584 0.177 RESID 6 (L): HA 4.053 4.053 4.006 0.047 RESID 6 (L): CA 54.653 54.653 57.597 -2.944 RESID 6 (L): CB 41.244 41.244 41.729 -0.485 RESID 6 (L): H 7.942 7.942 8.623 -0.681 RESID 7 (A): HA 4.102 4.102 4.131 -0.029 RESID 7 (A): CA 54.298 54.298 54.531 -0.232 RESID 7 (A): CB 18.412 18.412 18.275 0.137 RESID 7 (A): H 7.830 7.830 8.063 -0.233 RESID 8 (K): HA 4.182 4.182 4.170 0.012 RESID 8 (K): CA 57.923 57.923 58.605 -0.681 RESID 8 (K): CB 32.826 32.826 32.321 0.505 RESID 8 (K): H 7.600 7.600 7.540 0.060 RESID 9 (V): HA 3.991 3.991 3.861 0.130 RESID 9 (V): CA 64.403 64.403 65.190 -0.787 RESID 9 (V): CB 32.244 32.244 30.772 1.472 RESID 9 (V): H 7.620 7.620 7.619 0.001 RESID 10 (A): HA 4.220 4.220 4.123 0.097 RESID 10 (A): CA 53.200 53.200 54.167 -0.967 RESID 10 (A): CB 18.992 18.992 18.030 0.962 RESID 10 (A): H 8.085 8.085 7.789 0.296 RESID 11 (A): HA 4.259 4.259 4.222 0.037 RESID 11 (A): CA 54.466 54.466 52.819 1.647 RESID 11 (A): CB 19.532 19.532 19.336 0.196 RESID 11 (A): H 7.386 7.386 7.724 -0.338 RESID 15 (G): CA 46.582 46.582 45.027 1.555 RESID 15 (G): H 8.506 8.506 8.450 0.056 RESID 16 (A): HA 4.266 4.266 3.898 0.368 RESID 16 (A): CA 54.468 54.468 54.216 0.252 RESID 16 (A): CB 19.064 19.064 18.724 0.340 RESID 16 (A): H 7.936 7.936 8.218 -0.282 RESID 17 (I): HA 3.822 3.822 3.684 0.138 RESID 17 (I): CA 64.801 64.801 63.517 1.284 RESID 17 (I): CB 37.562 37.562 36.674 0.888 RESID 17 (I): H 7.934 7.934 8.120 -0.186 RESID 18 (A): HA 4.089 4.089 4.209 -0.120 RESID 18 (A): CA 55.146 55.146 54.644 0.502 RESID 18 (A): CB 18.347 18.347 18.445 -0.098 RESID 18 (A): H 8.147 8.147 7.788 0.359 RESID 19 (E): HA 4.048 4.048 3.985 0.063 RESID 19 (E): CA 58.366 58.366 58.171 0.195 RESID 19 (E): CB 29.668 29.668 29.784 -0.116 RESID 19 (E): H 7.911 7.911 7.805 0.106 RESID 20 (H): HA 4.279 4.279 4.346 -0.067 RESID 20 (H): CA 57.953 57.953 57.612 0.341 RESID 20 (H): CB 28.968 28.968 30.257 -1.289 RESID 20 (H): H 7.811 7.811 7.452 0.359 N HA C CA CB H RESID 3 (F): ----- 0.171 ----- 0.292 -0.132 -0.453 RESID 4 (G): ----- ----- ----- 1.272 ----- -0.044 RESID 5 (V): ----- -0.114 ----- 1.105 -0.145 0.177 RESID 6 (L): ----- 0.047 ----- -2.944 -0.485 -0.681 RESID 7 (A): ----- -0.029 ----- -0.232 0.137 -0.233 RESID 8 (K): ----- 0.012 ----- -0.681 0.505 0.060 RESID 9 (V): ----- 0.130 ----- -0.787 1.472 0.001 RESID 10 (A): ----- 0.097 ----- -0.967 0.962 0.296 RESID 11 (A): ----- 0.037 ----- 1.647 0.196 -0.338 RESID 15 (G): ----- ----- ----- 1.555 ----- 0.056 RESID 16 (A): ----- 0.368 ----- 0.252 0.340 -0.282 RESID 17 (I): ----- 0.138 ----- 1.284 0.888 -0.186 RESID 18 (A): ----- -0.120 ----- 0.502 -0.098 0.359 RESID 19 (E): ----- 0.063 ----- 0.195 -0.116 0.106 RESID 20 (H): ----- -0.067 ----- 0.341 -1.289 0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 18 Average Difference: -0.009 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 16 Average Difference: -0.329 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 0.669 ppm Count: 14 Average Difference: -0.166 +/- 0.673 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 15 Average Difference: 0.053 +/- 0.305 ppm